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INTERATOMIC DISTANCES

SUPPLEMENT

SPECIAL PUBLICATION

NbIS

LONDON
THE CHEMICAL SOCIETY

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permission of the Librarian.

541.223 TAB

A/C 094388
||
III
II

nil Mtll

Ulllli..

30107

000 600

?78

TABLES OF INTERATOMIC DISTANCES

AND CONFIGURATION
IN

MOLECULES

AND IONS
SUPPLEMENT 1956-1959
Scientific Editor:

L. E. Sutton,

M.A., D.Phil., F.R.I.C., F.R.S.

Sectional Scientific Editors: Olga Kennard, M.A., A.Inst.P. H. M. Powell, M.A., F.R.S. ; D. H. Whiffen, M.A., D.Phil.
Assistant Scientific Editors:

A. Ann McConnell, B.Sc. Gwladys M. Lander, B.Sc.


the late A. D. Mitchell,
;

General Editors:

D.Sc, F.R.I.C.;

A. E. Somerfield, Ph.D., B.A.

L. C. Cross, Ph.D., A.R.C.S., F.R.I.C.

Compilers and Assistants: A. L. Andrews, B.A. ; R. J. Bishop, B.A. ; B. Cleaver, Ph.D. A. E. Dennard, B.A. ; D. E. Henn, D.Phil. ; B. E. Loader, B.A. A. L. Mackay, Ph.D.; H. Mendel, Ph.D.; D. Morgan, B.A.
J.

P.

G. Owston, Ph.D.

D. C.

Phillips,

Ph.D.

Special Publication No. 18

LONDON: THE CHEMICAL SOCIETY BURLINGTON HOUSE, W.


1965

Published by

THE CHEMICAL SOCIETY


Burlington House, London,

W.\

(all rights reserved)

^"SV&So^
ACCESSION
No.

ott
M
' *

dLulC

CLASS Na
"
..II

I . ..

^.-^

.,..,.

'~

17N0V1977
N

o/s

CATEGORY

"""""'---"iit.i:

Printed by

Eyre and Spottiswoode Ltd at The Thanet Press Union Crescent, Margate, Kent

PREFACE TO THE SUPPLEMENT


and Configuration in Molecules encouraged us to organize the production of a supplement. A management Panel was appointed by the Publication Committee of the Chemical Society, consisting of Mrs. O. Kennard, Mr. H. M. Powell, f.r.s., Dr. D. H. Whiffen, with Dr. L. C. Cross as Secretary and myself as Chairman. It functioned also as a working party, because the first three members and I acted as sectional editors for Z-ray crystalloand
Ions, published in 1958,

The

reception of the Tables of Interatomic Distances

graphic analyses of organic and inorganic structures, for spectroscopic analyses, and

on free molecules respectively, while Dr. Cross not only organized but took an active part in the general editing. I was greatly helped in the complex task of detailed organization by Mr. D. G. Jenkin.
for electron diffraction studies

Work began in

the

summer of 1959. The compilation of entries

for electron diffraction

and spectroscopic determinations of structures of free molecules was done by Dr. B. Cleaver and that of inorganic crystal structures by Dr. D. E. Henn. Mr. A. L. Andrews and Mr. D. J. Morgan assisted them. Mrs. O. Kennard organized a team to compile the

on organic substances. The members were Dr. A. L. Mackay, Dr. H. Mendel, Dr. P. G. Owston, and Dr. D. C. Phillips. The checking of the old card index which had been the basis of the Table of Selected Bond Lengths in the original work, and the starting of a new one to include the new data was done by
entries for crystal structure determinations

Mr. B. E. Loader and Mr. D. J. Morgan. The work on the new card index was carried on by Mr. A. E. Dennard and was completed by Mr. R. J. Bishop, who also made the revised Table of Selected Bond Lengths from the collected data. I had as editorial assistants first Mrs. A. A. McConnell and then Mrs. G. M. Lander. The editor for the Chemical Society was Dr. A. D. Mitchell who worked on the galley proofs until his death in March 1963. Dr. A. E. Somerfield took over and completed the task. As before, Mrs. L. C.
Cross compiled a Classified

Name

Index.

and so willingly I express my heartfelt gratitude; welcome this opportunity to thank the Chemical Society for supporting this venture entirely from its own resources, and its Honorary Officers and its officials for their encouragement and very active help. To Professor Y. Morino and to Professor E. Bright Wilson, Jr., I am very grateful for discussions and correspondence which I had with them about topics dealt with in the new Section 6 of
all

To

those

who have worked

so well

also,

on behalf of the management Panel

the Introduction.

This Supplement appears

much
in a

later

due

to the

complexity of the task.

than had been hoped. Some of the delay was The number of people involved was larger than that

work which aims to be comprehensive and accurate The main cause was, however, the limited time and energy that I could devote to it, and for this I express my regret. I took two and a half terms of leave of absence the first, I may say, since I became a tutor in 1936 and for this and other reasons publication has been delayed by at least a year. From this experience I feel that such work should be done by a small unit working full time, if it is to be finished quickly as we should all like it to be. It is hoped that work for a new edition to cover all work published up to the end of 1965 may soon start on this basis.
for the original Tables;

and

repeated checking proves to be necessary.

and omissions in the original Tables I express my thanks, especially to Dr. M. J. T. Robinson for urging us to give more precise information about configurations of optically active substances. There will
all

To

those

who have drawn my

attention to mistakes

inevitably be blemishes in this Supplement, despite all our efforts, so again I ask readers
to
tell

me when
it is

they find them.


all

It

remains again to thank


dedicated.

those whose

work

is

contained in

this

book, to

whom

indeed

Oxford

July 1964

L. E.

SUTTON

GENERAL CONTENTS
Introduction to the Supplement
. . .

pages

1-12
-S
23s

Table of Selected Bond Lengths

Is

Main

Table, Sections

and B

M
.

Is

M 208s
-

Reference Table

Is

34s

Classified

Name

Index

Cls-Clls

21

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wj

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6 8

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IN3W37ddnS 3HX OI NOIIDfiaOHIMI

INTRODUCTION TO THE SUPPLEMENT


Contents

Scope

Coverage

Comprehensiveness
Organization

4
5

Presentation of Material

Error

.......... ......... ....... ........ ...... ..........


Main Volume
to

page
3

4
8

Table of Selected Bond Lengths


Errata in

8 9

..... ......
. .

Addenda
Late

Main Volume

10

Addendum

12

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sqx

3dODS

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IM3W31ddnS 3HX OI MOIIDfiaOHINI

INTRODUCTION TO THE SUPPLEMENT

1.

SCOPE

present Tables have the same scope as the "Tables of Interatomic Distances and Configurations in Molecules and Ions" published as Special Publication No. 11 by the Chemical Society, London, in 1958, hereinafter referred to as the Main Volume. That scope is specified in the Introduction thereof.

The

2.

COVERAGE

This publication is a Supplement to the Main Volume. It covers the period 19561959 inclusive as completely as possible. The remarks made under this heading in the Introduction to the Main Volume apply generally. In exceptional circumstances, work published after 1959 has been included; and, as before, an entry may be given when no reliable bond length has been reported but only e.g. symmetry, especially when this is important but has proved difficult to establish, as for excited states or short life species. When material has been published in final form since 1955, but there has been no change in the values for the molecular parameters reported earlier, the later reference is given thus:

C 2H 3F 3
If there

2 :2:2-Trifluoroethyl alcohol 56/JACS/E/l supersedes 55/OS/E/2 have been changes in the reported values, these are given in a new entry.

Main

vol, p.

M 128

3.

COMPREHENSIVENESS
as in the

The same

principles

have been followed

Main Volume.

4.
4a, 4b, 4c.

ORGANIZATION

as for those in the

and the details of organization of the Main Tables (key letter M) are the same Main Volume. The new Main Tables are supplementary, so it is in general necessary to consult both the Main Volume and the Supplement. As in the Main Volume, the Sections are paginated separately with a prefixed letter (S, M, etc.) to
principles
is

The

denote the nature of the Section; but throughout this Supplement the pagination

given with a suffix

s.

4d. The Table of Selected Bond Lengths (key letter S) in this Supplement is complete, i.e. all the correct values in the Main Volume Table are included as well as corrected or new values, so the reader need not look back to the Main Volume for the kind of information given in this Table. New data are italicised, i.e. new compounds or new bonds, new values for old compounds or bonds, or corrections of old values. For details of the italicising and its significance see the notes immediately preceding the Table. For some general remarks concerning this Table see Sections 6 and 7.

5.

PRESENTATION OF MATERIAL

The

general principles and rules laid down in section 5 of the Introduction to the Main Volume apply equally to the Supplement, but some changes have been made. Points requiring mention are the following:

5a. (v) The same grading system for .Y-ray investigations of crystal structures are used although it is now recognized to be inadequate in some respects. Sometimes, when it seems useful, authors' error limits are given in "error uncertain" entries. 5a.
(xi)

meaning

In addition to the symbols r e and r the symbols is given in the next Section.

rs

and

rg (0)

arc

now

used.

A discussion of their

5c. Full references are

given in each entry in addition to the references codes as before. When there is an entry the reference codes may be keyed to them by Roman numbers. Reference codes and the Reference Index (key letter R) have been retained in order to provide other information or to help the search for it, e.g. the method of measurement, or what other investigations are

now

more than one

reference for

reported in the same paper.

When earlier work relating to an entry in this Supplement appears in the the appropriate page thereof is included. There is an addition to the list of symbols for Journals, viz. Dissertation Abstract

Main Volume, a

reference to

DA

6.

ERROR

the Introduction to the Main Volume, some remarks were made about the intramolecular vibration on apparent bond lengths. Because of the increased attention which has recently been given to this matter they must now be extended and elaborated. Even at 0k all molecules are vibrating, so any observation of any interatomic distance therein must give some kind of average value. This average will depend upon (a) the potential function governing the

In sub-sections 6c and

6d of

importance of the

effects of

vibrations, (b) the

method of observation, and

(c)

the vibrational

quantum

level

occupied for each distance

under consideration. The ultimate aim must be to derive, for every such distance, r e i.e. the instantaneous distance between two particular atoms when the instantaneous potential energy of the molecule as a whole is at its minimum value. In general, r e values can be derived only if the potential function is known over a wide enough range of distance, if the kind of averaging given by the method of observation is known and
understood, and if the vibrational quantum number is known when the method of observation permits study of a particular vibrational slate, or if the population of energy levels is known when the method gives only an average for all states.

Spectroscopic Examination. The problem has been studied longest for spectroscopic observations (see e.g. G. Herzberg "Molecular Spectra and Molecular Structure", Vol. I, "Spectra of Diatomic Molecules", D. van Nostrand Co., Inc., Princeton, N.J. 1950, Chap. Ill idem., ibid.,Vol. II, "Infrared and Raman Spectra of Polyatomic Molecules", 1945, Chap. IV; C. H. Townes and A. L. Schawlow "Microwave Spectroscopy", McGraw Hill Book Co. Inc., New York 1955, Chaps. I and II). From the pure rotational spectrum or from the rotational fine structure of a rotation-vibration spectrum for a diatomic molecule, it is possible to
;

derive a constant frequencies)

relating to the molecule in a state of zero-point vibration, such that (for absolute

8 where l// is the average of the reciprocal of the moment of inertia, i.e. < l//w >, fi being the "reduced mass" of the molecule. By writing / = fir 2 , one particular average separation r can be easily obtained. It can be shown that

87rVe 2

87T

/e

'

where a e

is

called

rotational transition in

a rotation-vibration coupling constant and can be derived from a study of the same two or more vibrational states. If the potential function were a purely harmonic

negative, i.e. B e and r e >r this is because it is the average of l/r s which appears but usually the function is anharmonic and such that on balance a e is positive, i.e. B e and r o< r o ti" 8 ' s because the anharmonicity favours values of r>r e more than it does values of r<r e r e values for diatomic molecules are commonplace they have been derived from spectroscopic observations for the past thirty years but the difficulties of deriving all the a e values for polyatomic molecules are so much greater that r e values are uncommon for them and usually only r values are available. It is therefore important to have some idea of the uncertainties in these.

one,
in

a e would be
;

<B

>B

bonds the difference r re 8 can be large relative to the error in the determination of values because of the large amplitude of vibration of the light hydrogen atom: this can be seen from the following examples:
the

For

XH

r</H3 R Cl)
r

(H 3 'Cl)

l-233 7

r8 re

1-283,

= -

1-274,
1-274,

8
8

= =

0-009,A 0-009,A

(data from I. M. Mills, H. W. Thompson, and R. L. Williams 53/PRS/4218/29) . Thus, S is about 100 times the experimental uncertainty in such an infrared spectroscopic investigation: and it would be from 1,000 to 10.000 times that for a microwave investigation. For bonds the difference is less: in diatomic molecules containing a hydrogen or a deuterium atom attached to a heavy one the ratio S(X-H) : 8(X-D)

X-D

should theoretically approximate to^/2


r
r

1,

and

this is
re

observed:
1-274, 1-274,

(D"Cl) (DCl)

= =

1-281,
1-281,

re

8
8

= =

0-006 6A

0-006,A

The

values calculated for a highly symmetrical molecule,


J.
:

and R.
features
r r

namely methane, by L. S. Bartell, K. Kuchitsu, de Neui (61/JCP/35/1211) and K. Kuchitsu and L. S. Bartell (62/JCP/36/2470) show similar

(C-H) (C-D)

= =

1-094

re
re

1-091,

= =

1*085, 1-085,
less

8 8
regular:

= =

0-009

0-006,A

Present values indicate that for molecules of lower


r r
r r r

symmetry 8 values may be

(H 2N-H) (D 2 N-D)

(HO-H) (DO-D)
(HS-H)

= 1-017,* = 1-015 B * = 0-964, 0-005, = 0-963, 0-004,f = 1-344, 0-005,

r e = l-O^* r e = H0 8 r e = 0-957, 0-000,t r e = 0-957, 0-000,]r e = 1-335, 0-000,

8
8 8

= 0004.A = 0-004 A = 0-007, 8 = 0-005 A 8 = 0-009,A


7 7

S. Benedict, N. Gailar and E. K. Plyler 56/JCP/24/1139 [r, values calculated by D. H. Whiffen and L. E. Sutton from the published moments of inertia! H. C. Allen and E. K. Plyler 56/JGP/25/1132 [calculated by D. H. Whiffen and L. E. Sutton from the published

*W. tW.

S.

Benedict and E. K. Plyler

57/Canarf. J. PAyj./35/1235.

moments of inertia].
N.B. The errors ascribed by of inertia.

D.H.W. and

L.E.S.

show the

variations of values

from the

different pairs of

moments

For more complicated vibratory systems the irregularities on C 2 H 2 C 2 DH, and C 2 D 2 give the following values:
,

may be

even more marked. Thus, observations

(C-H)
(C-C)

= =

l-058 6 { 1-053 7
1-207 7 t

re

= =
I.

1-063 7 J
1-058 7 K

8 8

=
=

|
re

-0-005A -0-005A
+0-006 7 A

1-210{

l-210 6 f
t B.
If

1-205,1
Christensen, D. R. Eaton, B. A.

+0-005.A
Green and H. W.

D. Saksena 52/JCP/20/95

J. Overend and H. W. Thompson 56/PRS//4234/306; M. Thompson 56/PRS/^238/15

Although they disagree


that in thi case
r

slightly as to the absolute values of r

and

r e for

C-H,

the two sets of authors agree

<r e

Quantitative generalizations are obviously dangerous, but it seems that this source of error in is variable and that r r 8 can range from 0-005 to +0-010. r values are less consistent than r e values, moreover. The scatter of values from different pairs of moments of inertia for any one isotopic species of an asymmetric top is about 0-006 for hydrogen and 0-004 for deuterium (vide supra).

bonds

For bonds between heavier atoms in polyatomic molecules, e.g. in carbon oxysulphide, OCS, the effect of vibration is to give something like a random scatter to the values derived from different isotopic species, this being about 0-005 A. A new parameter, rg , has recently been introduced by C. C. Costain (58/JCP/29/864). The co-ordinates of any atom in a polyatomic molecule, relative to the principal axes of inertia, can be obtained by isotopic substitution of that atom and observation of the new moment of inertia. The distance between any two atoms whose co-ordinates have been so determined is defined as r8 It had previously been common practice to determine co-ordinates from only the minimum number of isotopic substitutions necessary to permit the solution of the equations for the moments of inertia, the products of inertia, and the first moments to
.

give

all

the distances, but this

means that the

effect of the inequality

which takes the place of the equality


'e
that holds for equilibrium values,
is

C-/e A-/e B=0


=

concentrated on some of the resulting r values and these can be badly atoms in turn can be measured, then a complete r )/2. For polyatomic molecules there (r e set of rB values can be derived. For diatomic molecules rg ' {B f jB e ') s,z , which holds for diatomic is no such theoretical relationship, but if the simple relation a e /a e molecules (see G. Herzberg "Spectra of Diatomic Molecules", D. van Nostrand Co., Inc., Princeton N.J.
in error. If the effects of isotopic substitution at all the

1950, p. 144), holds roughly also for polyatomic ones then

rsM>-e
so at least rg
is

+ r o)/2
A

introduced

the comparisons which were made when this treatment was and that rs values are much less dependent on the > 0-002 isotopic species than are r values. Subsequently, however, it has been realised that rs values are subject to error because the procedure for deriving them from successive isotopic substitutions requires the assumption that the r 8 values are the same in all the isotopic species of a polyatomic molecule, whereas this is true

nearer to

re

than
|

is r

From
|

it

was claimed that

rB

re

only for re values. The effect is to give an uncertainty in rs which involving hydrogen in simple polyatomic molecules, and ca. 0-003
atoms.

still

may be up

0-005

for

to 0-01 A for bonds bonds between heavier

a source of error peculiar to the spectroscopic method. An atom near to, that is within about axis of rotation has little effect on the moment of inertia about that axis, e.g. C 8 in 3 4 =N, so its position relative to the axis cannot be derived so accurately as can those of the other atoms, nor therefore can its position relative to them be accurately derived. When this is combined with the effect of zero-point vibration error the total uncertainty in position can be major. rB values are

There

is

0-3

of,

an

HgCMU^C
also affected

by this difficulty. on the absolute accuracy with which r e values can be derived is at present set by the uncertainty in Planck's constant, h, and is about 1 part in 6,000. To chemists this is not very important because it is small and because they are more concerned with relative than with absolute values. Calculations of r values from moments of inertia are not affected by the atomic weight scale adopted. They depend on ratios of atomic masses and on the absolute mass found for the atom of any one isotope of any one element. This latter is now obtained from an X-ray wavelength and a crystal density and is known to about 1 part in 16,000.

The

limit

Electron-diffraction Examination. The nature of the averaging process in electron diffraction has been considered by L. S. Bartell (55/JCP/23/1219). He defines the "probable distribution" of one atom relative another as origin, i.e. P(r), where r is the instantaneous distance between them, as that which is given by a solution of the appropriate wave equation for the vibrator which these two atoms comprise, so Y (r) is this function for the ground vibrational state. Three types of observable distance parameter can be distinguished
(a) r

m (n),

the position of the

maximum

of the function

(r)/r n

the position of the centre of gravity of the peak in the function P (r)/r" the average <rB > 1/n r D{e- 2oae r e , be assumed for the 2e _M! } where x If a Morse potential function, i.e. V(r) vibrator these quantities can be expressed in terms of r e , a, and a quantity which Bartell designates a (= 4-ir i[iv lh) and which is inversely related to the mean amplitude of vibration. In general all differ from
(b) rg (n),
(c)
.

r e,

but rg

(0)

and

m (0)

converge to

r e if the

vibration

is

harmonic.

Rotational spectroscopy gives the average <^r- 2 )-* (vide supra). The correlation method of analysing i.e. the direct comparison of the observed scattering pattern with functions calculated for possible molecular models, gives a value between rg (l) and rm (l). The nuclear radial distribution curve,/(r), calculated from the observed scattering intensity curve is not the same as P (r)/r because 477(sin #/2)/A]. The centre of diffraction data cannot be obtained down to s nor out to s go [s
electron diffraction observations,

of/(r) does not coincide with rm (l). The most useful values to report from electron-diffraction studies would therefore seem to be the correlation values or the centres of gravity or the maxima of peaks in/(r). Commonly, however, Bartell reports the centres of gravity

gravity of/(r) coincides with

r g (l)

but the

maximum

rf{r), and uses the symbol r g (0) or r g The symbol rRD has been used by Bartell, Brockway, and Schwendeman (55/JCP/23/1854) for the position of the maximum of the nuclear radial distribution curve /(r). Other authors appear to quote interatomic distances derived from the maxima in f(r) without using any special symbol to distinguish them. Some authors try to derive an improved /(r) curve by calculating the scattering intensities down to s 0, and sometimes also beyond the upper observable limit, for a trial molecular model based on the original f(r) curve, with the aim of getting an improved model after a few cycles of approximation. Distances between non-bonded atoms, and therefore bond angles, in polyatomic molecules are also affected by molecular vibrations. In principle they too can be corrected for this, and equilibrium values obtained (see Bartell 63/JCP/38/1827) but this is less easy because the potential functions are less well understood. Because of these effects, the simple geometrical relationships which hold exactly between bond lengths and non-bonded distances for equilibrium values in, e.g. a regular tetrahedral molecule, do not do so for the observed distance parameters. The so-called "shrinkage effect" observed in linear molecules is another example (for references see, e.g., Y. Morino, S. J. Cyvin, K. Kuchitsu, and T. Iijima, 62/TCP/36/1109). Proposals for the reporting of other interatomic distance parameters have been made by V. W. Laurie and D. R. Herschbach (60/Bull. Amer. Phvs. SW./5/500; 62/JGP/37/1668, 1687) by Y. Morino, K. Kuchitsu, and T. Oka (62/JCP/36/1108), and by T. Oka and Y. Morino (60/J. Phys. Soc. Japan/23/737 62/J. Mol. Spectroscofiv/8/300) who point out that values rz or <r> and r a respectively, which differ from r e only by the anharmonicity term, can be derived from r and from c e (0) by the comparatively easy process of correcting for the harmonic terms (longitudinal and transverse) affecting each. rz or <>)> and r a are then directly comparable, so if the immediate purpose of an enquiry is to compare a spectroscopic analysis with an electron-diffraction one, these parameters are adequate. They do have a definite physical meaning, and in this sense they have an advantage over rs values, but the anharmonicity error remains. In the Main Tables, values are quoted as given by the authors. As before, r spectroscopic values are not normally distinguished but r e values are, and now rs spectroscopic values and r g (0) electron diffraction

of peaks in the function

values are also specified.

JT-Ray Crystallographic Examination. For few crystallographic investigations as yet are the limits of error as set by intramolecular vibrations. When there are torsional oscillations within a molecule it is known that they may set the limit (see later) and it is possible that in other cases the importance of intramolecular vibrations has not yet been properly appreciated, but these are likely to be exceptions to the rule. On the other hand, the effect of intermolecular vibrations, and particularly of molecular librations, is known to be a major one. The first effect of intermolecular translational vibration of rigid molecules is to spread all the atoms in three dimensions and so generally to increase the uncertainties in deriving bond lengths. There may be further effects due to anharmonicity about which it is difficult to generalize. It is now normal practice to correct for such vibration but this is done with varying degrees of rigour. For the libration of rigid molecules fairly reliable corrections can be made. Such correction always increases the size of the molecule (see D. W.J. Cruickshank, 56/AG/9/757, 61/AC/14/896; W. R. Busing and H. A. Levy, 64/AC/17/142) as exemplified by benzene wherein the C-C bond length was increased from 1-378 A to 1-392 A (E. G. Cox, D. W. J. Cruickshank, and J. A. S. Smith, 55/JVatere/175/766). For non-rigid molecules the distinction between intra- and inter-molecular vibrations breaks down and the problem of correction is then formidable. The most reliable investigations are those done at low temperatures, where vibration and libration effects are
minimized.

Average
cell, i.e.

lattice

dimensions are not affected by vibration, save in so far as that the lattice expands with
it

increase of temperature, so

which are simply related

would appear that distances between atoms in special positions in the unit to its dimensions, also are not affected by vibration. The strict definition

of average interatomic distance requires, however, that the effect of vibrations transverse to the line joining the mean positions be taken into account: it will increase the value for the average (W. R. Busing and H. Levy, loc. cit.). The distances in metals are among the few from crystallographic sources which are quoted to 0-001 A, and it must be remembered that these are between mean positions.

The
(6b)

still

cautionary remarks made in the error section of the Main Volume about relying unduly on a values hold good. Least squares and other methods of refinement also have limited physical significance.

Practical consequences. In the Table of Selected Bond Lengths certain working rules have been adopted in the light of this discussion of the effects of vibration. They are given in Item 5 of the General Information
preceding
it.

7.

TABLE OF SELECTED BOND LENGTHS

The aim

for the lengths of various

Bond Lengths is to give the best values available up to the end of 1959 chemical bonds. Its compilation requires two sets of judgments; (a) deciding what distinguishable bonds there are, which is a trivial task if the classification is only rough but which can become difficult as distinction becomes finer, and (b) weighing the data. The obvious way to catalogue bonds is to use current chemical ideas about distinguishability, e.g. for bonds between any two elements one may distinguish first by presumed bond order (single, double, triple) and next by character, e.g. normal or dative, by the valency of either element if variable, e.g. F-SF 8 , F-SF 6 , and by environment, e.g. C-C=C, C-C=C, C-C 6 6 G-NR 2 [G-NR 3 ] + , but these concepts are necesof the Table of Selected

and inconstant. There is, therefore, an ever present difficulty in deriving an average value for one kind of bond from different compounds namely that things are being averaged which should not be averaged. The implied assumption that the group is homogeneous can never be exactly true for this requires that the bond is chemically identical in all the compounds; for example, the ring G-C bonds cannot be exactly the same in C 6 H 6 -CH 3 and C 6 H 6 C1. Averaging is justified if the variation due to chemical differences is less than that due to error of observation, or less than the limits within which one desires to know the average; but the situation may change as observation improves and as sophistication increases. It is not always clear when a significant systematic difference emerges from a mess of random error: formal statistical tests are not always convincing either way. In this Table types of bond have been differentiated beyond the conventional degree when the values fall clearly into sub-groups. For example this has been done for the Si-Br bonds according to whether only one halogen atom or more than one is attached to silicon, but it has not been done for the Sn-Br bonds because the random error for them is larger. Such classification involves perceiving a pattern and not merely noting differences. The averaging formulae used (see Item 6 of General Information preceding the Table) stress one good value, i.e. the average comes close to that value and the calculated average error is small. There is
sarily imperfect, incomplete,
this procedure may hide systematic differences arising from chemical inhomogeneity. Good individual values for compounds within a presumedly homogeneous group are therefore given whenever they are available in the hope of sign-posting any hidden order. In such instances the error quoted may not be that calculated from the formula given in Item 6, but may be based on the scatter of the results. These

a danger that

be illustrated by the following example. If there were three good values for a bond, of 1-495, A all 0-002 A, i.e. with a = 0-001 A, the mean value calculated from the formula would 0-001 a A, which obviously is nonsense. The statistical method used is too crude in this instance. be 1-500 A A more elaborate formal statistical treatment of these results based on Chap. XI of M. H. Quenouille, "Design and Analysis of Experiment", Griffin, 1953, using the relation between the range and the standard deviation to be found in Table 6 of the "Cambridge Elementary Statistical Tables", by D. V. Lindley and = 0-0035 A, so the result would be 1-500 A J. C. P. Miller, Cambridge University Press, 1953, gives a 0-007 A for 95 significance which seems more realistic (I am indebted to Mr. J. F. Scott of the Oxford University Unit of Biometry for suggesting this treatment.) If, however, the errors of observation were certainty) indeed those given, then the three values would be significantly different (i.e. with better than 95 and they should not be averaged together because the group is not homogeneous. The Table as compiled remarks
1-500,

may

and 1-505

compromise between rigour and convenience. in the Table for the Main Volume have been rejected for use in the present Table for on re-examination some of them were found to have been assumed and for others the a value had been taken in error as 2ct so that in fact they did not qualify. Conversely, some data from the Main Volume which had been overlooked have been brought back into use. Because of their random error many of the available
is

therefore a

Some data used

data would have no perceptible effect on the average value for a bond although they fall within the prescribed limit for acceptability that 2o\^0 06 A, so it would be a waste of time to use them. This is especially true for single bonds formed by carbon to carbon. Such data have not been used in the calculations. The compounds have been listed, and it will be apparent from considering the rules about italicising the new data (see Item 12 of the General Information preceding the Table) that the only way of finding out if data from the Main Volume for a particular bond have been brought in or rejected is to compare the old list and the
,

one. Editorial judgment was used to select values was done generally in accordance with the principles here indicated. The effect of intramolecular vibration on bond lengths and on errors therein has been discussed in the previous Section. The practical consequences are set out in Item 5 of the General Information.

new one compound by compound. The process of averaging was not a purely automatic
and
to ascribe error, but this

8.
Introduction

ERRATA IN MAIN VOLUME

Organization
p. 12

4a

lines
(ii)

8 and

14.

For "empirical" read "molecular".

p. 13

4b 4b
4c

line 3. Delete

comma

after "reported",

(v) line 7.
(i)
(ii)

lines 2

and

3.

line 2.

4d
p. 13 p. 14

line 7.

For "empirical" read "molecular"


(i)

Presentation

of Material 5a
State, line

Vapour
5a 5a 5a
(ii)

1. 1.

Crystalline State, line


line
1.

After "e.g." insert "those"

(iv) line 2. (ix) line 1.

For "lA = 1-002034X" read "lkX For "bracket" read "brackets".

-00203 4 A".

References

5c
"Physikalisches" read "Physikalische".

p. 16

PZ For

List of Symmetry Symbols

p. 19 p. 21 p.

p.

22 25
Error

In the diagram for [Ni(N0 2 ) s ] 4 - delete the stray at the top left, Delete the full stop after "relatively" at the end of the penultimate line. N2 Class N line 4. For "indirect" read "inclined". ?3m line 6 in "each part intersects" for "part" read "pair".

p.

28

6d

line 12.

For "inerita" read "inertia".


for "See also
. .

Table of Selected Bond Lengths


p.

S14

Under "C=C(a) simple"

1-methylcyc/obutane" read "l-methyleye/obutene".

Other errata are corrected in the new Table.

Main

Tables

M M M M M M M M M M

4
9
16

For "see (CLiN)" read "see [CN]-" Copper compounds in Section B. For "[(CH 3 ) 3AsCuI] 4 Trimethyl etc. " read "[(C 2 H 6 ) 3AsCuI] 4 Triethyl etc. see C 24 H 60As 4 Cu 4 I 4 HgCl 2 and Hgl 2 For "33/JCP/E/2" read "33/ZPC/E/2"
A1 2 C1 6

Lithium compound in Section B.

see

C 12H 36As 4 Cu 4 I 4 "

26 27
37

A1...A1

For "3-41" read "3-14"


.

Cerium Compound in Section B. For "sue C g H 12 CeClN" read "see C 8H 24 CeCl 6N 2 " Insert at the end of group C e "(CH 3) 6Si gN sH3 Hexamethylyc/otrisilazane see C 4H 21N gSi 8"
In the entry for

40 63 70 86

[GeO s ] n

for

"Cn 2GeO s "

read

"Cu 2Ge0 3 "

As 4 S 4 Add an asterisk to the reference, thus "52/AC/X/14 (*)" Oxygen compounds elsewhere in Section A. Add "[RuCl B -6-RuCl B]*[PoCl e ]
Delete asterisk after

see

[Ru 2Cl 10 O] 4 -"

CRYST.

M 95 [CoClJ in Co CoCl For "planar" read "tetrahedral" [CH Insert "in" before "Sodium" M 114 CH 0, methanol For "/OCO" read "/CO O" M 122 C HGl Si In the diagram, for "SiCl" read "SiCl " M 130 [C H Cl Pt]- in C H Cl KOPt For "a = 2-32; b = 2-32; = 242" read "a = 242; = = 2-32" M 135 C H N0 Insert "(zwitterion)" after formula. C H Under /HCH in 55/ACS/E/l. For "109-3 " read "1094" M 144 C H N Add "e = 1-541" M 146 C H N Transfer "(**) to the end of the reference, thus "55/AC/X/0-l(**)" M 159 C HCo0 For "55/JACS/Z/l" read "55/JACS/Z/2" M 159 C H The on the diagram should be moved to the right so that they are centred on the bonds. M 161 C H In the diagram both C-H bonds in the methylene group should be designated "b " M 170 C H N O Succinamide. Delete after the reference M 173 C H N0 a-aminouobutyric acid in the crystal as the zwitterion and not as the amino-acid
M113
3 6. 3
3 S"|-.

ft

4
4

letters

4
4 4

(*)

exists

M M M M 217 M 217 M 218 M 224 M 225 M 227 M 234


M235 M236

form shown. A. Leifer and E. R. Lippincott, 57/JACS/79/5098 182 C 6 8 C1 4 For "C-Br" read "C-Cl". 184 C 6 H 9 N0 4 L-Glutamic acid exists in the crystal as the zwitterion and not as the amino-acid form shown. R.J. Koegel J. P. Greenstein, M. Winitz, S. M. Birnbaum, and R. A. McCallum, 55/JACS/77/5708 K. Kuratani, 49/JCSJ/70/453 185 C 5 H 10 N 2 O 3 For "Glutamine" read "L-GIutamine". 187 C 5 12 4 There is a discrepancy in the grading as given. It should be "(errors uncertain)". C 8 H 4 C1I0 2 Insert "Ring C-C distances are a 1 ... a 6 starting at the lower right hand side of the 191 hexagon and proceeding clockwise round the ring, b = C-I; c = I-O, c 1 being the nearer of the two bonds; d = C-Cl" 196 G 6 H 5 N0 2 The diagram is incorrect. For "CHCOOH" read "C-COOH" M200 CH 7 NO For "e = 147" read "c = 1-39". 207 [C 6 H 14 N0 2 ]+. The methyl and the amino groups in D-woleucine should be described as being in the erythro and not in the cis relationship. 213 C 7 7 N0 3 b 3 is missing from the diagram; it should be on the C-OH bond projecting from the

M M

M M M

ring.

(G g H 9 N 3 Ni) 4n For C-C bond lengths in list of results, read "C-C (in C H ) = 1-38 - 141". 6 C 8 H 10O 2 In the diagram interchange a 6 and a 1 and transfer a2 across the 6ring. C 8 H 14 N 4Ni0 4 Add an asterisk to the reference, thus "55/AC/X/0-3 (*)" C 10H 8 C1 4 Add an asterisk to the reference, thus "52/AC/X/0-13(*)" [C j H j NO] + In the diagram H is missing on C (a 7 a 8 ) CuHigNO- The perspective diagram lacks a C atom which should be shown attached to the framework C atom farthest right. This diagram has the wrong absolute configuration (see A. J.
,

Birch, Ann. Repts. Chem. Soc, 1950, 47, 177).

M234 C 12 H 10O 4 S 3

M 253 M 253 M 258


R 6 R 26 R 33

diagram for "As(CH 3 ) " read "As(C H ) ". This compound should be in C 2 5 3 24 [C 25 H 30 NO 3 ]+ Add an asterisk to the reference, thus "55/AC/X/0-18(*)" C 26 H 14N 8Ni In the diagram c 1 and c 2 are omitted from the Ni-N bonds. The former is to N(6 2, P), the latter to N(A 6 b 1 ). C 32H 18N 8 b 1 is missing. It is not given in the original paper.
arsine". In the
. ,

C 12H 10O 4 S 4Te For "thiolsulphonate" read "thiosulphonate". C 12H 18 13 Zn For "Zn" read "Zn 4 " C 12 H3 6As 4 Cu 4 I 4 For "C 12 H 3BAs 4 Cu 4 I 4 Trimethylarsine" read "C 24H 60As Cu I 4 4 4

For "Diphenylsulphonyl" read "Dibenzenesulphonyl".

Triethyl-

References

34/PR/UV/l For "Dicke" read "Dieke". 47/JCS/X/0-9 For "C 6 H 6 O e " read "C H 6 O 2 ", for p. "219" read "208". 50/AC/X/O-8 For "Przykylaska" read "Przybylska".
10

R 36
R39 R43 R60

50/PR/M/4

For "Thomas" read "Williams". 51/JACS/X/l For p. "1292" read "1892". 52/AC/X/0-15 For "Taver" read "Tauer". 54/OS/R/2 For vol. "82" read "32".

9.
Introduction

ADDENDA TO MAIN VOLUME

References

5c

p. 16

Insert

"DA

Dissertation Abstracts" after

"BCSJ

Bulletin of the Chemical Society of Japan".

Information for the identification of stereoisomers.

M 195
M200 M200 M200 M201

M 224

C 6H 6 C1 B 2:3:4:5:6-Pentachlorow/ohexane C 6H 8Br 2 Cl 2 1 :2-Dibromo-4 :5-dichloroc>/ohexane C 6H 8Br 4 1 :2 :3 :4-Tetrabromoc>>c/ohexane G eH 8Br 4 l:2:4:5-Tetrabromoo>c/ohexane C 6 H 8 C1 4 l:2:4:5-Tetrachloroc)'c/ohexane C 10H 8 C1 4 l:2:3:4-Tetrachloro-l:2:3:4-tetrahydronaphthalene. No

m.p.

is

m.p. 69 m.p. 128 m.p. 156 m.p. 185 m.p. 174 given in the paper

(52/AC/5/593) but from a goniometric examination of the crystals, the author confirms that they have the habit and the interfacial angles reported by P. Groth (Chemische Krystallographie, 1906 1919, Vol. 5, p. 368) for a substance with m.p. 182.

Absolute Configurations.

By

the end of 1955, from acceptably rigorous methods of correlation with D-tartaric

acid, the absolute configurations for the following optically active

compounds

listed in the

Main Volume

had been determined (see J. A. Mills and W. Klyne, Chap. edited by W. Klyne, 1954, London).

in "Progress in Stereochemistry, Vol. 1,

M 173 M 184 M 184 M 185 M 186


(N.B.

C 4H 9N0 8 L-Threonine C 8H 8NO s Hydroxy-L-proline C 5H 9N0 4 L-Glutamic acid C 6 H 10N 2O 3 L-Glutamine C 6 H 10N 2O 3 S L-Cysteinylglycine
The
configuration
is

not specified in the original paper, 51/AC/4/42.)

M 204 M 204 M 206 M 207 M 222 M226 M 227 M 235 M 243 M 254 M 259

CgHjjNgC^

Glycyl-L-asparagine

Potassium gluconate D-a-Glucose. Absolute configuration is as shown. [C 6 14 N0 2 ] + D-isoleucine hydrochloride and hydrobromide. C 8 H 13N 3 5 Cytosine 3/?-D-ribofuranoside (cytidine). Absolute configuration is as shown. C 10H 18 N 4 O 6 S 2 jVJV-Diglycyl-L-cystine. CjjHjgNO D-a-Cyanocamphor. The absolute configuration is the opposite of that shown

C 6H 12

[C 6 H X1

]-

A. J. Birch, Ann. Repts. Chem. Soc, 1950, 47, 177). Sucrose dihydrate. Absolute configuration is as shown. C 15 25C1 j8-Caryophyllene chloride. The absolute configuration is as shown. C 27 4B I Cholesteryl iodide. The absolute configuration is as shown (J. W. Cornforth, I. Yonhotsky, and G. Popjak, Nature, 1954, 173, 536; B. Rinniker, D. Arigoni, and O. Jeger, Helv.
(see

CjgH^Ojj^

H H

Chim. Acta. 1954, 37, 546). C 32 63 I0 2 Lanostenyl iodoacetate.

The

absolute configuration was

shown by R.

B.

Woodward,

A. A. Patchett, D. H. R. Barton, D. A. J. Ives, and R. B. Kelly (J. Amer. Chem. Soc, 1954, 76, 2852) and is as represented.
11

10.

LATE

ADDENDUM

The

following determination, which

was omitted from the Main Volume (page


its

M 86), was brought

to

the attention of the Editor but was overlooked until too late for

inclusion in the Supplement

Main

Table (page

M 47s)

(FH)
F(H)

Hydrogen
F

fluoride polymer

cryst.

( i25c)

= 2-49 0-01

U
M.

120

The

crystal contains infinite, zig-zag coplanar chains.

Atoji

and W. N. Lipscomb, 54/AC/7/173

R=

0-079 (observed reflexions only), 0-098

(all reflexions)

NOTE
Determinations which were omitted from the Main Volume because they were deemed not to be of adequate accuracy or detail but which contain useful stereochemical information are

CsSb 2F6 A. BystrCm and K.-A. Wilhelmi, 51/Arkiv jrm73/373; KSbF4 A. Bystrom, S. Backlund and K.-A. Wilhelmi, 52 jArkiv AW/4/ 175; NaSbF<,
,

idem, 53jArkiv Kemij

6/77;

CMH4Br6 2N2 Bistribromonitrosobenzene, C. P. Fenimore, 50/JACS/72/3226; Rb salt of reductone, CHO-CH(OH)-CHO, G. Lundgren and B. Aurivillius, 58/ACS/12/281.
,

12

Sis
TABLE OF SELECTED BOND LENGTHS

GENERAL INFORMATION
Note.

The

cross references herein are to the Introduction in the

Main Volume (M.V.) and

in this

Supplement (Supp.).
1.

for

The Table is divided into Section A, for bonds which do not involve a carbon atom, and Section B, bonds which involve either one or two carbon atoms. Section A (pp. S 39-S 13s) is arranged by the more electropositive element in the bond (except hydrogen) according to the alphabetical order of symbols. The bonds formed by any one element are arranged in alphabetical order of the symbol of the second element. Section B (pp. S 14S-S 23s) is arranged in alphabetical order of the symbol of the second element involved in the bond, with sub-divisions as required by the bond types (see Section 7 Supp.).
All distances are given in

2.

AngstrSm

units.

3.

A discussion of error, with definitions of terms, is given in Section 6


(Supp.).

(M.V.).

The

principles used for classifying

and arranging in

this

It is expanded in Section 6 Table are explained in Section 7

(Supp.).

4.

The

selection rule for inclusion of average


is

are available,

averaging.

bond lengths, or of single determinations where only these 0-06 A has been used in any determination for which 2a Only those crystallographic determinations graded ** have been used: for most of them
that

2a

^ 0-02

A.

No

>

a
5.

values were reported.

The

errors reported by the authors from either electron-diffraction or spectroscopic examinations were taken to be 2a (see Section 6e, M.V.). Because of the considerations presented in Section 6 (Supp.), however, no value from such examinations, unless an r e value, was deemed to have a random error of 2a < 0-005 A when used in averaging. No r e value was deemed significant beyond the third decimal place unless an error smaller than 2a = 0-001 A was specifically reported. No error of 2a < 0-01 A was admitted in any Jf-ray determination of a complicated structure. Results from simple lattices with atoms in special positions only, e.g. diamond, graphite, or many metals, were not subject to this limitation. When several good determinations on one compound were available the average from these for the particular bond was used in the final averaging. In the Table no random error of 2a < 0-005 A is quoted save for r e values, however small may be the quoted error or the error found from the averaging process which usually relates only to observational error. Unless r e values are reported with a specific error 2a < 0-001 A any figures after the third decimal place are printed inferior, e.g. l-234 5 Readers are warned that r values for M-H bonds are likely to have a systematic error such that r e <~0-01 A in addition to the random error shown in the Table (see Section 6, Supp.). A mark f is put against each such value as a reminder.
.

6.

The formulae used

in averaging

were

^ = 2o?7 2*7*
1 1

and

ffav

w)
1

where
7.

pi, etc.,

are the individual observations

and a\

etc.

are the standard deviations for them.

Where

the results under an element are from diatomic molecules only, and need no averaging, they are not usually quoted from the Main Table: cross references are given instead. To aid the derivation of atomic radii, however, values for homoatomic distances are given, provided that they merit inclusion.

A few other exceptions have

been made in cases deemed to be of special

interest.

S 2s
8.

Table of Selected

Bond Lengths
distance determined

The phrase "See also XN in Main Table, Section A (or B) " means that the in the compound M^N,, is interesting but is not accurate enough for inclusion. The compounds from which data were used

9.

for averaging are itemised, but the methods used for obtaining individual results are not specified (they are given in the Main Table). Individual values of high accuracy are quoted (see Section 7, Supp.).

10.

Distances in metals are given only to 0-001 A. The temperature must be specified to the nearest 1 c if the fourth decimal figure is to be significant. The Main Table contains more accurate values with temperatures of observation, when these are available.

11.

While the most accurately determined bond lengths are given in this Table, rougher measurements of many others have been made and can be found in the Main Table. Readers are urged always to refer to the Main Table for details and for wider information. Readers are reminded that this Table is based on data published only up to the end of 1959.

12.

Data from the Supplement or new selected values are italicised according to the following rules: (a) Italicising the compound means that there is a new determination on a compound which was mentioned in the Main Volume or a determination on one not mentioned therein. In the former case, the new value is actually used only if it is a better one. In either case the Supplement must be
consulted if full information is desired. (A) In Section B of this Table the molecular formula of a compound is italicised to an entry in the Supplement but the name, if given, is not italicised.
(c)

show

that there

is

is italicised but the compound is not, the value is a correction of an old one, by discovery of a misquotation (e.g. Hg-Cl in CH 3 -HgCl) or by a re-averaging. If by re-averaging only the error range is changed then only this is italicised. (d) Some data which were used in compiling the Main Volume Table have been rejected in this one. Conversely, some data which were not used, now are used: these are not italicised because the relevant entry is in the Main Volume. A list of compounds used is given for each bond (see Section 7, Supp.). (e) When, as for diatomic molecules which need no averaging (see Item 7), a cross reference to the Main Table is given the italicising of a compound means that there is a determination reported in the Supplement. Similarly in the " See also " quotations, italicising means that the measurement is reported in the Supplement. If there is a new determination which confirms an old value, the

If the selected value

e.g.

compound but not

the value

is

italicised.

Note.

The calculation of the average values was done by Mr.


first

R.

J. Bishop

who

also

produced the

draft of this Table.

Table of Selected

Bond Lengths

S 3s

Including Values

TABLE OF SELECTED BOND LENGTHS from the Main Volume and from the Supplement,

1956-1959

SECTION A.
Actinium
Silver

BONDS NOT INVOLVING CARBON


in metal

Ac-Ac

3-756 2-889

Ag-Ag Ag-S

in metal
in

AgCXS
AgH, AgD, Agl, and
Main Table, Section A. [AgCO 3 ] -, AgCNS, C sHe ,AgClO v and [Cgtf^.Wg Main Table, Section B.
in
:

243

002

See r e values for AgCl,

AgO

See also

in

Aluminium

Al-Al

in metal
See
re

2-863 5
values
for

AlBr,

A1C1,

AlF,

[A1H]+, A1H, AlO, and AIS in Table, Section A.

Main

Arsenic

As- As
As-Br As-Cl

in

metal

in
in

in

(CH^Cl
As-F
in
in

As 4 and (CH 3 As) n AsBr 3 and (CH 3 ) 2 AsBr AsCl 3 (2-161 0-005), and

2-49 5 2-43
2-33
2-161
1-712
t

0-02

(av.)
(av.)

001

0-004 (av.)

AsF 3

As-H As-D
As-I

in in in

AsH 3 AsD 3
Asl 3 and

1-519
1-515 2-54
1-78

0005 0005
0-005

(CH^gAsI

002
02

(av.)

As-O
As-S

in

As 4 6 As 4 S 4 and As 4 S 6

2-24

001

(av.)

Gold

Au-Au

in metal See r e values for

2-884

AuH

and

AuD

in

Main

Table, Section A.

Boron

B-B

in B.j.

See

B 2C/ 4 B 4 C1 4 and B sCl s


,
, ,

in

Main Table

Section A.
See
,

1-589

B-B
B-Br

in

boron hydrides.
, ,

B 5H 9 BjH n B eH l0 and B i 0^14


Main inBBr
in

B 2H 6 B
,

10>

in l-88 7
1-87

Table, Section A.
re 3Br 35 3

BBr 3
and
J5

in B.,H 5Br

1-93
re

002
0-01
(av.)

B-Q

inBCl
in

1-715

BCl 3 CgHg-BCljj, B 2 Cl t , B 4 C1 4 , and B 8Cl s See (BC1-NH) 3 in Main Table,


, .

Section A.

1-74

0-01

(av.)

B-F

inBF in BF 3
in

CH 3 -BF 2 (CH 3
,

)2

BF, and
,

B^

re

1-262
l-29
1-42

[BF J ",

(CH 3 ) 2 0,BF 3 and


,

001 002

(av.) (av.)

B-H

(CH 3 > 3N,BF 3 inBH 3 CO (1-194), B 2H 6 Bfl.10' and BjHjj

119

001

(av.)

S 4s

Table of Selected Bond Lengths

Boron

contd.

B-Hbr i,ige B-N

in Boron Hydrides

j-

1-32
1-281

002
001

(av.)

inBN
in

(BC1-NH) 3 , (BH-NH) S and (BH-NCH S ) 8 B 2 H 5 -NH 2 and [(JV// s ),,B// a ]+ in Main Table, Section A, and B 2H 8 -N(CH 3) 2 and (CH 3 ) 3N,BF 3 in
,

142

(av.)

See also:

Main Table,

Section B.
re

B-O
B-P
B-S

in
in in

BO
B(OH) 3 (CH 80) 3B, and (CH 3 -BO), (CH S ) 2 P(BH 2 ) S see Main Table,
, :

1-204,
1-36

001

(av.)

Section B.

inBS
in metal
See r e values for

re

1-609,

Barium

Ba-Ba

4-347

BaH, BaO
, ,

in

Main

Table, Section A.
See also:

BaBr v BaCl 2 BaF2 and Balt


2-226

Beryllium

Bc-Bc

in metal
See r e values for BeF, [BeH]+, [BeD]+, BeH, BeD, and BeO in Main Table,

Section A.
See fl/;(C// 3 -C0 2 ) 6 B 1

in

Main Table,

Section B.

Bismuth

Bi-Bi

in metal in BiBr s in BiCl 3

309 5
2-63

Bi-Br Bi-Cl

002

248
V
re

002

Bi-H Bi-D

inBiH inBiD
inBr 2
BrCl in BrF
in

1-809 1-805

Bromine

Br-Br Br-Cl

re re re

2-28\

2138
7-755, 1-810
1-721

Br-F

in in

BrF 3 (vapour)

BrF 3

(solid)

1-85
1-72

Br-H
Br-D Br-T

in

[BrH]+

re re re

1-448

inBrH inBrD inBrT


See also :

1408
1-414 4 l-414 t

re

BrF 3

in

Main Table,

Section A.

Calcium

Ca-Ca

in

metal

3-947

See r e values for See also:


re

CaH, CaD

in

Main
Table,

Table, Section A.
for

CaO

in

Main

Section A.

Cadmium

Cd-Cd
Cd-I

in metal
in

2-979
2-58

Cdl 2
and

002

See r e values for

CdD

[CdH]+, [CdD]+, CdH, in Main Table, Section A.


(solid)

See also:

Cdl 2

Table of Selected
Chlorine
Cl-Cl
in [Cl,]+

Bond Lengths
re
re re

S 5s
1-891

Cl-F

inCl 2 in GIF in C1F 3 (vapour)


in

1-988

1-628! 1-698
1-598
1-72

0005 0005

C1F S

(solid)

1-62

Cl-H
Cl-D T-Cl

in

[HC1]+

re re re
re

1-315,
l-274 5
1-274, 1-274

inHCl
inZ>C7
in

TCI

Cerium
Cobalt

Ce-Cc
C!o-Co

in metal in metal See

3-650

2-506
in

CoH

Main

Table, Section A.

Chromium

Cr-Cl

in

Cr0 2 Cl 2
re

212
2-498
1-627

002

Cr-Cr

in metal

Ci-O

inCrO See CrH in Main See also: Cr-O


in metal

Table, Section A. in Cr0 2 Cl 2 in

Main

Table, Section A.

Caesium

Cs-Cs

5-309

See r e values for CsBr, CsCl, CsF,

CsH,

and Csl in Main Table, Section A.

Copper

Cu-Cu
Cu-Cl

in metal
in (CuCl) 3 See r e values for

2-556

2160
CuF, CuH, and

0015

CuD in
195
3-503

Main

Table, Section A.

Cu-O
Dysprosium

in copper(n) bisacetylacetonate

Dy-Dy
Er-Er

(c 10 ff 14 in metal
in

ao 4

Erbium
Europium
Fluorine

metal

3-468 3-989
1-418
in

Eu-Eu
F-F

in metal

inF 2
in

"0005
'

F-H
Iron

HF, F-D

DF, and F-T

in

TF

0-917
2-482 2-442

Fe-Fe

in metal
in metal
See GaBr, GaCl,

Gallium

Ga-Ga

GaF, GaH, and Gal in

Main
Gadolinium

Table, Section A.
3-573
(2-298

Gd-Gd
Ge-Br Ge-Cl

in metal in

Germanium

in
in

GeBr 4 and GeBrH 8 GeCl 4 GeCl 3H

0-005)

2-297

208
2-114 2-148 2-067

in

GeClH 3

inGeCIF,

0005 002
0-005

(av.)

0005 0005

S 6s

Table of Selected Bond Lengths

Germanium

Ge-F

in in

GeF 4 and GeClF 3


[GeFtf-

1-68

002

(av.)

contd.

1-72

Ge-Ge

001 002
(av.)

in metal in

2-450
2-41
re

Ge-H Ge-O
Hydrogen

inGeH in GeH 4
inGeO
in in

Ge 2 H 8 and Ge 3H g
(1-527

1-591
1-53

GeCl 3 H

0-005),

GeClH., and
f
re

001

(av.)

l-650 7

H-H H-D D-D


He-He
Hf-Hf
Hg-Br Hg-Cl

HD
[He 2 ]+
metal

re re re

0-74130 0-74140

inZ) 2
in

74143

000006
00008

000012

Helium

re

108
3-127
2-41 2-406 2-29 2-282 1-5943 1-7404 1-5937 1-7378 3-005

Hafnium
Mercury

in

in in in in in

HgBr 2 CH 3 HgBr
HgCl 2

CHHgCl
rHgH] +
[HgD] +
re
re

Hg-H
Hg-D
Hg-Hg
Hg-I

002 0005 02 0005

inHgH
in

inHgD
in metal
in

Hgl 2

2-59

002

Holmium
Iodine

Ho-Ho
I-Cl

in metal
in ICl in in

3-486

2-3208
1-609 l-609 2-666

I-H I-D
I-I

HI DI
and
[I
2"

0-0005

in I 2 See also: [7 3 ]-

8]

in

Main

Table,

Section A.

Indium

In-In

in metal See r e values for InBr, InCl, InF, ItiH, Inl in Main Table, Section A.

3-251

and

Iridium

Ir-F
Ir-Ir

in ItF 9 in metal in metal


in

1-833 2-714

Potassium

K-K

re

4-544 3-923

See t e values for

KBr, KC1, KD, KF,

KH,

and KI

in

Main

Table, Section A.
3-739

Lanthanum
Lithium

La-La
Li-Li

in metal

in metal
in Li 2
re

3039
2-672,

See r e values for

LiH, LiD, LiF, and Lil


Section A.

in

Main Table,

Table of Selected
Lutetium

Bond Lengths
3435
2-18 1-77
3-197

S 7s

Lu-Lu

in metal

Magnesium

Mg-Cl

in in

MgCl 2

Mg-F

MgF3

002 002

Mg-Mg

in metal
See r e values for and in

[MgH] +, MgH, [MgD] +, MgD Main Table, Section A. See also : MgBr 2 and MgF in Main Table,
Section A.

Manganese

Mn-F

in in

MnOgF
re
re

1-724

0005

Mn-H Mn-D Mn-Mn Mn-O


Molybdenum

MnH in MnD
in metal (at ioo,5c)

1-730 8
l-723 4

2-731 1-586

in

MnO sF
{(C Btf 6 ) (CO) 3 M>-} 2

0005

Mo-Mo

in metal
in

2-725 3-22

001

Nitrogen

N-Br N-Cl

in

in

NN '-dichloropiperazine (C 4H 8 C1 2N
2)

NOBr HNC1 2 CH S -NC1 2 (CH S) 2NC1 and


, ,

2-14

002

1-75 1-97

in

NOC1
NO^Cl

in

1-840

N-F

in

NF S

and

N0 2F
re

1-36

002 (av.) 001 0005 0-02 (av.)


0007

N-H N-D N-H

inJVH 3
in

1012
1-010 %

NDZ

re

in CO(JVi/2 ) 2

0-995
0-99

in
in

[NHJ+
[^2//6 ] 2 +
re

1032
1-06

002 0005
0-02
(av.)

N-H N-D N-H

inNH inND
inNH
inJV7/ 2
in in

1038
1-041
1-02

001
0-005 0-005
0-01

1-024
1-013

HNCS

HNCO
CD 3 -ND S HCO-NH2

0-99

mHNO
N-D N-N
in

1-063
1-011
0-005) an<l

See also: in

(CH3) 2 N 2 H 2
in

N 2H 4

(1-451

1-451
1-41
)

[N 2 H 6 ]* +

inN 2 F 2 and (CH 3


in C// 3 -JV 3
See also:

N2

1-25 1-24

1-12

0-005 (av.)
0-02

0-02 0-01
0-01

(av.)

inN 3 H
in JV2 in jV2 in [JV 2 ]+ in JV2
4

CH%N2
rB
re re

0-005 0-005 1-1286 0-0002 1-0976 0-0002


1-240 1-134
1-117

1-750

S 8s
Nitrogen

Table of Selected

Bond Lengths
1-41
1-36

contd.

N-O

in in

H^M-CH-.NOH

FO-N0 2) CHjO-NO,, and CH3O-NO in -N0 2 from HNO, NO F, and a


2)

HO-N0

0-02
0-02
(av.)

CH3NO3

in

CN0
and
4

1-23

0-02
0-01

(av.)

from CCl^-NO^
)

CH,-NO
1-22
(av.)

C(N0 2

in JVOjj in JV2
in

in JV0 2 C/

1-192 1-180 1-202


1-23

0-005 (av.) 0-005

N=0

NO,F

in in

HNO
NOBr, NOC1 and

1-212

in
in

CH 3ONO

NOF

1-14
1-22

0-02

(av.)

0-02

Co(CO) 3NO, Fe(CO) 2 (NO), and C^H^NiNO


rg
r re
,

///

in JV2 in [NO]+
in

1-1875 1-0619 1-1502

002 (av.) 0-0003

NO
from NaNO a P(JVO g ) 2 , and methylguanidinium nitrate (C 2 H 8N 4 3 )

in [JVO s ]-

1-220

See also:

[SH 2N0 4 ]-, [CH 2N 4


,

0005 (av.)

4-amino-3-isoxazolidone (C 3

C4H 10Fe 2 N 4 O 4 S 2 and

H 6N

4]

2 -,
2 Oj),

^-.^'-trans-

azopyridine JV-oxide (G 10// gJV4 O ) 2

Sodium

Na-Na

in metal
in

3-716
r

Na 2
re

3078,

See

values

for

NaBr, NaCl, NaH,

NaD
Niobium

and Nal

in

Main

Table,

Section A.

Nb-Nb

in metal
See r e value for

2-858

NbO

in

Main

Table,

Section A.

Neodymium
Nickel

Nd-Nd
Ni-F

in metal
in [AiF,]in
in

3-628
1-70, 1-68

Ni-N
Ni-Ni

C 6H bMNO

0-02

metal See r e value for NiH in Main Table, Section A. See also: Nickel (11) bisacetylacetonate (C 10tf 14JW0 4 )
in J\rpF9 in metal

2-492

Neptunium

Np-F Np-Np
O-Br O-Cl

1-981

2-60

2-64
002
0-02 0-01 002

Oxygen

in

OBr
OCl

in in
in

1-65 1-546
1-70 1-49

in C1 2

CIO 2
[C10J-

1-43

Table of Selected Bond Lengths


Oxygeneontd.

S 9s
1-42

O-F

O-H
O-D O-H

inF 2 OandFNO s See also : SF 6 OF in [OH]+


in

0-02

(av.)

re

OH
HJO

re
re re

inOD
in See also:

1-O^Bg 0-970, 0-969 0-957


0-97

in
in

Na 2C0 3 NaHCO^sH^O
,

and

CH 3 0H

t t t
in

H-CO-OH
[OKIalso:

in
See

0-95 0-984

0-01

(av.)

002 0005

NHjj-OH

Main

Table,

Section A.

O-O

in in
ir

H2
O,
2

and F B SOOSF 5
re re

148
1-278

0-01

(av.)

0-005

in
in in

[OJ+ [Cl[0 2 ]*-

1-20741 1-1227
1-28
1-49

0-0002

002
0-02

Osmium
Phosphorus

Os-F Os-Os
P-Cl

in

OsFt
PCI 3 and PC1 2 F

in metal
in in in

1-830 2-675
2-03
,

0-02

(av.)

POCl 3 POCl 2 F, POClFg, PSC1 3


,

P-F

P-H
P-D P-H P-D P-H P-N

and PC1 2 F 3 (PCl^N)^ and SbCl & ,POCl s in PF 3(1-535) and PFCI 2 in POF 3 POCl,F, POClF 2 , and PSF S inPF 5 andPF sCl 2 in \PH]+
,

2-00
1-97 1-54
1-51

1-58
re

0-02 001 0-01 0-02 0-02

(av.)

(av.)
(av.) (av.)

(av.)

inPH in PD
in

l-425 l 1-432, 1-429


1-437

PH 3
[PH 4]+

r g (0)

inPD,
in

1-520
1-42
re re

0-004 0015 0-02

PO

inPN inPO
P 4O s in P 4 6 S 4 and P^O^O'i P-O' in PfiiO'i
in in SbCl 5 ,POCl 3 in (HO) 3 PO'

1-4910
1-474

1-66 1-60
1-39

1-46
1-57

P-O' in (HO) 3P0' in [(HO) 2 PO' 2 l- in orthorhombic

1-52
1-58

002
0-01
0-

(av.)

02

002 001
0-01

KH P0
2

002
0-02

P-O'
in

in
2

KH P0 4
See also:

[(HO) 2 PO' 2 ]"

in orthorhombic
1-51

[H 2 P0 4 ]" in tetragonal and tetragonal NHiH^> O t


Table, Section A.

KH 2P0 4
1-537

0-005

Phosphorus Oxyhalides in

Main
re

P-P

in [P 2 ] +

inP 2 inP 4
in in

re

2-248 1-893 !
2-21

0-02

P 4S 3 P tS 7

2-235 2-35

0-01

0-02

S 10s

Table of Selected
P-S
in
,

Bond Lengths
,

Phosphorus

contd.

P-Se

P 4 6 S 4 PSBr 3 PSCI3, PSBr tF, PSBrF 2 and PSF 3 See also: P i S i P 4 5 P iS r and P 4S, 5
, , ,

1-86

0-02

(av.)

in

P 45< 3

2-24

002

Protoactinium

Pa-Pa
Pb-Cl

in metal

3-212
2-46 1-839 2-79
1-922

Lead

in

Pb-H
Pb-I

PbCl 2
Pbl 2

inPbH
in

0-02 0-02

Pb-O
Pb-Pb Pb-S
Palladium

inPbO
in metal

3-500

inPbS
in metal

2-394 8
2-751

Pd-Pd
Po-Po

Polonium

in

metal (ioc)
(75 c)

3-345

3-359
3-640 2-775
1-969

Praseodymium
Platinum
Plutonium

Pr-Pr
Pt-Pt

in metal
in metal

Pu-F Pu-Pu

in

PuFB

in metal

3-026
4-95

Rubidium

Rb-Rb

in metal
See r e values for

RbBr, RbCl, RbF, RbH,


Table, Section A.
2-230 1-86
1-761

and Rbl

in

Main

Rhenium

Re-Cl

inRe0 3 Cl
in
in

Re-F

Re-O
Re-Re

Re0 3F

Re0 3 Cl
ReO^F

in

1-692
2-741

0-005

001
0-005

0005

in metal

Rhodium
Ruthenium
Sulphur

Rh-Rh

in

metal

2-690 2-650
2-27 1-99

Ru-Ru
S-Br S-Cl

in metal

in

SOBr 8
SC1 2 and

in in

S0 2 C1 2

S-F

in
in

S 2 Cl and SOCl 2 SOF"2


, ,

2-07
1-585

S-H S-D S-H S-D S-H S-N

S0 2F2 inSF 6 S 2 F 10 andS S 2 O 2 F10 See also: SF b 0F

1-530
1-56

0-02

0-02 (av.)

001 (av.) 0005 0005


0-01
(av.)

inSH inSD

t t
'a

1-350 3 1-347 s

inH 2 S inD 2 S in CH3SH


in SJV
in

1-335
1-345 1-329

t t

0-005

S 4JV4//4

l-495 7 1-67

001

Table of Selected
Sulphur

Bond Lengths
re

S lis
1493 3
1-432!

contd.

S-O

in

in
in in in

SO SO 2
SOCl 2

145
1-412

in

SOF 2 SO 3 S0 2C1 2 (CH 3 2 S0 2


,

143
,

0-02

0-005

002

/3-isoprene

sulphone (C 6

H8

S),

and JV-methyl2)

2 :2-dimethylsulphonylvinyl-

ideneimine (G 5
in
in

SO

^ [S0 CH -0H]2

H N0 4S
8

1-43

1-405
1-50

in [5,0 1 ]in [5 6 0]2-

1-50 1-47

0-01

(av.]

0-005
0-02

0-02 0-02

Seealso:

SF 6 0F
, ,

S-S

in

S 8 S 2 C7 2 S 2 H^,(CH 3 ) 2 S 2
,

(GH 3

2 S3 ,

(CF 3 ) 2 S 2 ,(CF 3 2 S 3
)

4-methyl- 1 :2-dithiacyclopent-4-ene-3thione (C 4// 4 S 3 ) (*-oj o-oi) in L-cystine (C 6 12J^ 2 0iS i )

2-05 2-03
2-39
2-21

0-01

(av.)

0-01

in [5 2 in [5 2
in

2-

41 5

0-02

]2-

001

S2

1-887

in

S2
SbBr 3 SbCl 3

1-88
2-51

0-01

Antimony

Sb-Br Sb-Cl

in
in

m{ClCH:CH)^bCl 2
Sb-H Sb-D
Sb-Sb
in
in

2-325 2-45
1-707 1-702

SbH 3 SbD 3

0-02 0-005 0-01 0-005 0-005

in metal
in metal

2-90
3-212

Scandium
Selenium

Sc-Sc

Se-H
Se-Se

in

H Se
2

146
2-321

001
0-003

in metal

in Se 2

2-152

Silicon

Si-Br

in
in

SiBr 4 , SiHBr 3 , SiBrCl 3 , SiBr 2 F 2 , and CH 3 SiBr 3


,

SiBrFg,

216
2-210

0-01

(av.)

SiBrH 3 (CH 3 ) iSiBr 2 and (CH 3 ) 3 ,SBr


SiCl 2 2 , SiClF s , SiCl 3 -SH, Si 2 Cl 6 , Cl^i-O-SiClty

Si-Cl

in SiCl 4 , SiBrCl 3 , SiCl 3

H (2-021 0-005),
,

0-005

CCl 3 -SiCl 3 CLs Si-CH 2 -SiCl 3 CH 3 SiCl 3 (2021), CH 3 -CHCl-SiCl 3 CH^l'CHv'SiClfy GyH ft'SiClfy
,

(CH 3 2 SiCl 2 (CH 3 2 SiClF, (CH 3 3 SiCl,C6i/ 5 -5iC/ 3)


)
,

in

Si-F

(CsHJzSiClv and CCl 3 -SiCl 3 SiH 3 Cl inSiF


in SiF 4 , SiF 3 Br (1-560

2-019 2-048
1-603

0-005 (av.)

0-005),
(CH 3
)

SiF 3 Cl (1-560 0-005), (1-565 SiF 3 0-005), and (CH 3 ) 3 SiF

SiClF
1-561

0-005 (av.)

S 12s
Silicon

Table of Selected Bond Lengths

contd.

Si-F
contd.

CH 3 -SiF a in CH -SiF H 3 2 in CH -SiFH 3 2


in

n SiFH t n SiF i H i and SiF^D^

1-594

1-576
1-572 1-583
1-600
re

0-005 0-005 0-006 0-005 0-005

(av.)

Si-H Si-D Si-H Si-D Si-H

in

SiH
SiF 2 2 SiF 2D 2
(1-480 0-005),

1-521

nSiD
in
in

re

t t

1-528 1-471
1-469

0-007 0-010

nSiH 4

CH a -SiFH 2 CH aSiF2H
&' // 2 6,
See also:

SiH3Br (1-481) SiH 3 Cl (1-479), SiH 3 F (1-474), SiHF 3 (1-455 0-01), CH 3 SiH 3 (1-485 0005), (CH a )iH (CH 3 ) 3 SiH,
(1-473 (1-474

0-005), 0-005),
t

and (SiH 3 ) 2 SiH 3Br in Main Table,

1-476

0-005 (av.)

Section A.
Si-I
in Sil 4 in

and SiH 3 l (2-435

0-005)
re

Si-N

in in

SW

(CH 3 ) 3SiI

2-435 2-46 7-57/g


1-74

0-005 (av.)
0-02
0-02

Si-O

(SiH 3 ) 3 in (SiH 3 ) 2
(C// 3 ) 3

N
(1-633
-

0-005),
,

Cl 3 Si-0-SiCl 3 ,

& -0-.ft(CT/ 3

Si(OCH s ) 4
3)

and
re re
,

[(CH 3 ) 2 SiO-] 3
n [SiO] +

1-633 1-504
1-509

0-005 (av.)

nSiO
Si-S

n SiCl 3 -SH, [(CH 3 ) 2 SiS] 8 and [(CH 3 ) 2 SiS] 2


n SiS

2-15
1-929
re

0-02

(av.)

Si-Si

nSi 2
n n
crystalline Si
Si 2 Cl e

2-252 2-352

and

Si 2

&

2-55
,

0-02

(av.)

Tin

Sn-Br

Sn-Cl

Sn-H

n SnBr 2 n SnBr 4 CH 3 -SnBr 3 and (CH 3 ) 3 SnBr n SnCl 2 in SnClv CH 3 -SnCl 3 and (CH 3 ) 3 SnCl
,

0-02

(CH s ) 2SnBr 2
(CH 3) 2SnCl 2

2-46
2-42
,

0-02

(av.)

0-02

2-33
1-785

nSnH
n n

0-02

(av.)

SnHt

1-701
1-70

0-005

CH 3 -SnH 3
Snl 4
,

Sn-I

n Snl 2
in

2-73

0-02 0-02
0-02
(av.)

CH 3 -SnI 3

(CH^jjSnljj, and
2-69
1-838

Sn-O
Sn-Sn

(CH 3 ) 3 SnI inSnO


n Sn0 2 (solid) n metal n metal
See r e values for

2-05
2-810 4-303

0-01

Strontium

Sr-Sr

SrH, SrD, and SrO in

Table of Selected
Strontium

Bond Lengths

S 13s

contd.

Main
See also:

Table, Section A. SrBr 2 , SrCl 2 , SrF 2, and Srl t


(internal average)
re

Tantalum

Ta-Cl

in in

TaCl 5

2-30

0-02

Ta-O
Ta-Ta

TaO

in metal in metal in metal

1-687 2-86 3-525


2-703
2-51

Terbium
Technetium
Tellurium

Tb-Tb
Tc-Tc
Te-Br
Te-Cl

in
in

TeBr 2
(C 6

5)

TeBr t 2

2-68
2-33

in

TeCl 4

0-02 0-01 0-02

Te-Te

in metal in

2-864
2-59

Te 2

002

Thorium
Titanium

Th-Th
Ti-Br Ti-Cl

in metal

3-595
2-31

in

TiBr 4
re

0-02 0-01

in TiCl t

2-185
1-620

Ti-O
Ti-Ti

inTiO
in metal in metal
See r e values for TIBr, TICl, TIF,

2-896 3-408

Thallium

Tl-Tl

T1H,

and Til

in

Main

Table, Section A.
1-994
2-77 2-03

Uranium

U-F

in

UFt
VC1 4

U-U
Vanadium
Tungsten
Yttrium

in metal in

V-Cl

0-02

V-V W-F

in metal in

2-622

W-W
Y-O Y-Y
Yb-Yb
Zn-Cl

WF 9
TO
re

1-826
2-741

in metal in

1-790
3-551

in metal in metal

Ytterbium
Zinc

3-880

in Dichlorobisthioureazinc

(C 2
in

8 C/ 2

^5^n)
tetrare re

2-32 2-24

0-02
0-01

tetramethylammonium

chlorozincate (C 8// 24 C/ 4JV2 ,b)

Zn-H
Zn-D
Zn-I

in in in in
in

[ZnH]+

1-514,

ZnH
[ZnD] +

re re

ZnD
Znl 2

1-594, 1-513 1-604 8


2-42

0-02

Zn-S

in Dichlorobisthioureazinc

(C^H^Cl^S^Zn)
Zn-Zn
Zirconium
Zr-Cl
in metal in

2-35 2-665
2-32 1-728
3-179

0-02

Zr-O
Zr-Zr

ZrCh inZrO

0-01

re

in metal

S 14s

Table of Selected

Bond Lengths

SECTION
C-As
in

B.

BONDS INVOLVING CARBON


1-96
(2-05

(CH 3 ) 3As and (CH 3 -As)


(CF 3 ) 3 As

See also:

0-01

(av.)

0-02)

C-B

in

(CH3) 3 B, (CH 3 )BF,

See also:

BH 3 CO

(1-54

CH 3 -BF 2 0-01)

and (CH 3 -BO).

1-56

0-01

(av.)

C-Br
(a) paraffinic

inCBr4

(1-942
,

0-005),
(1-939),

CH

Br 2
)

CH3Br

CHBr 3 C 2H sBr
,

(1-930 (1-940

0-005),

0-005),

(b) olefinic

in

CH 2Br-CH 2Br, and CH 2Br-CH 2 Cl CH :CHBr (1-891 001), C 2Br 4


2

(CH 3 2 CHBr, CHBr 2 -CHBr 2 CHBiyCHaBr,


1-938

0-005 (av.)
0-01
(av.)

<raw-CHBr:CHBr,
1-89
,

(c)

aromatic

inC 6 H 5 Br

0-02),o-,/>-C 6 H 4Br 2 :3:5-C 6 H 3Br 3 l:2:3:5-C 6 H 2 Br 4 C 6 Br C 6 H 4BrF, 4 :5-dibromo-oxylene (C 8 H 8 Br 2 3:3'-dibromodiphenyl (C H Br 12 8 2


(1-86
1
,
,

and bromanil (C 6 Br 4

2)

6,

),

and tetrabromoquinol (C 6 H 2 Br 4

),

(d) acetylenic

in

BrC:C-CH 3 (1-793 See also: CBrF 3 (1-91

0-005), BrClGH, and Br2 C:CBr 0-02), BrCN (1-790), HC:CCH 2Br (1-95 0-02), CH 2 :GH-CH 2Br (2-00 0-02), CH COBr, and Br GO 3 2

2)

1-85 l-79 5

0-01 0-01

(av.)

(av.)

C-C
(a)

simple

in

C-[0H 2 ] 2 -CO 2 H, tetrahydrofuran (C 4H 80), (CH 3 ) 3 CC1, (CH 3 3CF, L-threonine (C 4 H 9N0 3 ), CH 3 -{CH2 ) 2 -CH 3 (CH 3 ) 3 CH, (C 2H 5 2 0, (C 2H 5 ) 2S, (C 2 H 5 2 NH, methyl a-methacrylate (C b H a ), 2 (CH 3 ) 3C-CJV, hydroxy-L-proline (C 8 H 9N0 3 ), (CH 3 ) 3 C-CH 2 C1, CH 3 -[CH2 ] 3 -CH 3 (CH 3 ) 4 C,
2
) , ) )
,

CCIF 2 -CCIF 2 CH 3 -CF S C 2 H 5 C1 (1-551 0-005), C 2He (1-534), C 2H 6 -NH 2 C 2H B -OH, (GH 2 -OH) 2 C 2 H 5 -SH, C 2HfiN [1-548), ethylenethiourea (C 3 H 6 N 2 S), CH 3 -CH 2 -CHCl, (CH 3 ) 2 CHC1, DL-serine (C 3 H 7 NO s ), (CH 3 2 CH2 (CH 3 2 CH-OH,
, ,

HO

pentaerythritol (C 5//12

glycyl-L-asparagine

paraldehyde (C 6 12 3 ), a-rhamnose Ci/ 3 -[C// 2 ] 4 -C7/ 3 (C 2 6 ) 3 N, 2-methylO'c/ohexanone (C 7 12 0), CH 3 -[CH ] -CH 1-bromo2 S 3 A^(;/o[2,2,2]octane (C 8 Hi 3 Br), l-chloroc)>c/o[2,2,2]octane (C 8 13 C1), C-C in (CH 3 ) 3 C'-C'(CH 3 ) 3 adamantane (C 10 ]6 ), JVJV'-diglycyl-L-cystine ( c io 46 S 2) acenaphthene (C 12 // 10 ), i8
(C 6

(C 6

(CH 11 N 3

4 ),

cyclohexanone (C 6
4 ),

lg 0),

ye/ohexane

12 ),

12

6 ),

H N

L-leucyl-L-prolylglycine

(C'13 //

22 JV 3

4)

1-537

0-005

(av.)

From diamond
See also:

(18c)

1-54452

ethylene oxide (C 2 t O, 1-470 , 0-005), sulphide (C 2 4 S, 1-492), ethyleneimine (C 2 5 N, 1-480), -propiolactone (C 3 t ), cyclo2 propane (C 3 e , 1-52 0-01), cyclobutanc (C ,

C 2 Cl e

0-00014

ethylene

1-57

0-02), octafluoroo'c/obutane

j/>iropentane

(C 6

H8

(C 4 F 8 ), and

Table of Selected

Bond Lengths

S 15s

C-C contd. (b) in C-C=C

in ov/opropene (C 3// 4 ),
,

CH 2Br-CH:CH 2 CH 3 CH:CH
,

2,

CH S CH:CHCH 3 (CH 3 2C:CH 2


)

a-methacrylic acid

(C 4 6 2 ), |8-isoprene sulphone (C 5 8 2 S), (GH-),,C:C(CH,)<>i and a-methacrylic acid dimer (C 8//12 4 ) See also: cyclohwtcnc (C t 6 ) and (CH 3 -CH:C:CH2

1-510

0-005 (av.)

(c)

in

C-C 6H 6

in

(</)inC-C=0

(1-52 0-01), /(-xylene (C 8 l0 ), (C 9 12 ), acenaphthene (C12 10 ), hexamethylbenzene (C 12 18 ), and dibenzyl hydrogen phosphate (Cu 15 O tP) in CCljCHO, CH 2 Cl-COCl, CH 3 COCl, CH 3 C0F

C 6 H 5 -CH 3

mesitylene

1-505

0-005 (av.)

(1-503 0-005), CH 3 CHO (1-501 0-005), CH 3 C0 2H, CH 3 CONH 2 // 2JV-C7/ 2 -C0 2H, CH 3 -C0-CN, CH 3 -CO-CH 3 (1-515 0-005), CH 3 COOCH 3 (CH 3 -C0 2H) 2 DL-serine
,

(C 3 H 7 NO s ), diketopiperazine (C 4// 6 JV 2

succinamide (C t

HN
g

2 ),

hydroxy-L-proline (C 6 9 (CgHjjN^^, quinol-acetone (C g


JVJV'-diglycyl-L-cystine
See also: nicotinamide

H N0

2 ),

L-threonine (C 4 9 s), glycyl-L-asparagine 3 ),

H NO

(C 10 H 18 N 4 O 6 S 2 ), and

H 12
4)

3 ),

L-leucyl-L-prolylglycine (C13 tf22 Af 3


acetanilide (C 8
(e)

1-506

0-005 (av.)

(C 6

HN
6

2 0,

1-52

0-02),

NO,

1-48

0-02)

in

C 6 H 6-C 6H 5

in 3 :3'-dibromodiphenyl

(C 12

Br 2 ), diphenyl 8

(C 12 Hi

),

2:2'-difluorodiphenyl (C 12

4:4'-difluorodiphenyl

benzene (C 24
(Ct2
(/) in
(g) in

H20

H18

),

1 :3 :5-triphenyl(C 12 H 8 F 2 ), and hexaphenylbenzene

F 2 ),

1-52
)

0-01
0-02
0-01

(av.)

See also:

:8-diphenylocta-l :3:5:7-tetraene (C 20
)

H18
,

C H B-C=0 0=C-C=0
6

in in

C 6H 6 -CO aH and salicylic acid (C 7 H 6 3 (CO-NH 2 2 (1-54 0-02), (COCl) 2 (CHO) 2


)
,

1-47 1-49

(av.)

(CH 3 -CO) 2 and (C0 2H) 2

(av.)

(A)inC=C-C=C
(i)inC-C=C

in

H 8 1-462 0-005) in CH 3 C:CBr, CH Br-C-CH, CH 3 -C:CC1 (1-458 0-005), CH 2 C1C:CH, CH 3 -CICH (1-458), F 3C-C-.C-CH 3 (1-455), CH 2Cl-C-C-CH a CH 3 -C:C-CH 3 CH 3 C-C-C:CH, CH 3 C:CCiCCH 3 and CH 3 -C-C-C:C-C:C-CH 3
(C 8
,

CH 2 :CHCH:CH 2

(1-48

0-01),

c^o-octatetraene
1-465

0-005

1-459
1-464

0-005 (av.) 0-005 (av.) 0-005

0")

in

C-C=N

in

CH 3 -CN (1-458), CH 2 (CN) 2


HO-CH 2 -CH 2 -CN, and (CH 3
)

(1-460),
3

CCN

C 2# 6 -G/V

(1-474),

(k) in

C=C-C=N

in

(/)inN=C-C=N

in dimethylglyoxime
See
also:

(C 4 8 N 2 2 ) Cu, Ni, Pd, and Pt ( = M) dimethylglyoxime (C 6 uJ\ft O t M)

CH2 :CH-CN

1-426

1-44

complexes of
1-45

(m) in
(n)
(o)

(p)

(q)

N-OC-N in HC-CC-CH (1-376 0-005), HC:OC:CCH 3 (1-366), CH 3 C-C-C:C-CH 3 and CH 3 -C:C-C:C-C:C-CH S in C=C-C=0 in CH 2 :CHCOCl, CH 2 :CHCHO, CH 2 :CHC0 2 H,
in
,

C=C-C=C in N=C-C=C inN=C-C=N inC=G-C=C

in in

:CH-C:CH HC-G-C-N and CH 3 -C;C-C-N


2

CH

1-381 1-380 1-371

0-02

0-005 (av.) 0-005 0-005 (av.)

CH 2 :CCH 3 C0 2H, (CH 2 :CH-C0 2H) 2 and


(CH:CCH a -C0 2H) 2
1-44

0-01

(av.)

S 16s

Table of Selected
in
1

Bond Lengths

CC

(aromatic)

Ct H 6SiH 3
acid

:2 :4 :5-tetrafluorobenzene (C F 6 2 4 ), :3:5-C 6 3 Br 3 , o-, /,-C 6 4 Br 2 , o-C 6 4 Cl 2 , C 6 B -BC1 2 , C,H B -Br, C 6 5 CI, C 6 BF, C e {1-397 0-005), phloroglucinol (C ),
1

H H

(1-39), C 6 salicylic 5 -CN, 6 5 2 (C 7 6 3 ), C 9 b -CH 3 (1-39), 4:5-dibromo-oxylene (C 8 8 Br 2 ), C 6 H 5 NH-COCH /.-xylene 3 C 8 lo)' naphthalene (C10 S ), JV-methyl-2-methyl(

H H

H H

H H H H C H -C0 H,
6 6 3
,

sulphonyl-2-phenylsulphonylvinylideneamine (Clo^n-^0 45 2 ), diphenylene (C 12 8 ), a-phenazine (C12J/ 8JV2 ), (C 6 5 ) 2 SiCl 2> fluorene (C 13 10 ), anthracene (C li 10 ), phenyl wocyanate dimer (C 14 10 2 4 ), dibenzyl hydrogen phosphate

H NO

C i4#l64^)> di-/>-xylylene (C16 H16 ), o-terphenyl (C 18 H M ), triphenylamine (Cla Hn N), tetraphenylene

(C 24 16 ), and hexaphenylbenzene (G 42 30 ) See also: graphite (at 15 c c, 14210 0-0001)


See also: thiophen (C t
4 S), furan (C 4 4 0), 4-amino-2 :6-dichloropyrimidine (C 4 3 N 3 C1 3 ), pyrazine (C 4 // 47V2 ), pyrrole (C 4 // JV), uracil B (C 4 4 2 2 ), pyridine (C B // BJV), 2-pyridone (C B 5 NO), C 6 b Tl, 1 :4-thiophthen (C 6 4 S 2 ), tropone (C 7 6 0), tropolone (C dithienyl 7 6 2 ), (C S 6 S 2 ), 4 :4-Warw-azopvridine jV-oxide (C 10 8JV4 O 2 ), (C b b ) 2 Ru, (C 5 B ) 2 Fe, acenaphthene (C12 10 ), (C B b ) 2 TeBr 2 acridine (C13 //^), and {(C b b ) (CO) 3 Mo-}

1-394

0-005 (av.)

H H

HN H

H ^

H H H

C=C
(a)

simple

in

IC1C:CC1I,
(1-311
0-005),
2

trans-RC\C:CCm,

0-005), F C:CFCF 3 H C:CHCH 3 (1-353 0-005), (H 2 C:CH) 0, CH a -CH:CH-CH 3 (1-339 0-005) 3 :4 :5 :6-tetra(1-337
2
,

C iHl

C 2Cl it C 2 F 4 C 2HC1 3 CF2 :CHCl, cis- and Cl 2 C:CH 2 HIC:CHI, F2C:CH2 0-005), CIHC:CH 2 FHC:CH {1-337 2
,
,

trans-

chloroyc/ohex-l-ene (C 6 (C1HC :CH-) 3 SbCl 2


(b) in

6 Cl 4 ),

and
1-335

C=C-C=0
C=C-C=C

See also: cyclopropene (C and oc/obutene (C 4i/6 ) 3 t ), in C:CHCOCl, C:CHCHO,~ H, 2

H
2

0-005 (av.)

CH 3 -CH:CH-CHO

H C:CHC0
2

and
1-36 1-336
1-34 j-31

(c)

in in

in in in

H C:CHCH:CH
H
)

(rf)inC=C=N
()

2,

C=C=0
C=C=C
C=C-C=N

(CH 3 -S0 2 2 C=C:N-CH 3


2

and rydo-octatetraene (C s

a)

0-01

(av.)

0-005 (av.)
-01

0-01

C:C:0
carbon suboxide (C 3
2)

See also:
(J) in

in

C:C:CH2 and

CH a CH:C:CH 2

1-310

0-005 (av.)

See also:
(A) in
(i)

(g)inC=C-C=C 5CH:CHC:CCH 3
in in

carbon suboxide (C 3 O n )
1-339
1-284

C=C=C=C

in

H 2C:C:C:CH2
C 2 C1 2) C 2HBr, C 2HC1, C 2H2 (1-205 0-005), CF S -C:CH, CHgCiCl (1-207 0005), CH 3 -C-CH (1-206 0-005), F 3 C-C\CCH 3 (1-189),
--

H.2 C:CH-CN

0-005 0-006

c=c
(a)

simple

in CgBrj,

ClH2 C-C-.CCH2 Cl, and

CH a C-C-CH 3

1-202

0-005 (av.)

Table of Selected

Bond Lengths

S 17s

C=Gcontd.
(b)

conjugated

in

CH 3 -[C;C] 2 -H (1-212 0-005), CHIC-C-N, CH 3 -[C:C] 2 -CH 3 and CH, [C:C] 3 CH 3


,

1-206

0-005 (av.)

C-Cl
(a) paraffinic

in

0-005), CCl F, CC1 3 -N0 2 0-005"), CHC1F,, CHClF, CHCl 3 (1-762), CH C1F (1-759 0-005), CH 2C1 2 (1-772), CH 3 Cl (1-781 i 0-005), CIF 2 CCCIF 2
CC1F 3
(1-751
2
,

CCI 3 -SiCl 3 , CC1 4 (1-766


2

Cl 2 FCCClF 2 , Cl^FC-CC^F,

C1 2 HCCHCI 2 , CC1 2 3 CC1 3 CH 3 , BrCH 2 CH 2 C!, Cl 2 C1 2 2 C1, 3, c1ch 2 -ch 2 c1, c 2 5 c1 (1-777), ch 2 c1-chc1-ch 3 , ch 3 -cci 2 -ch 3 ,cich2 -ch(oh)-ch 2g, ClCH2 C 2 b , (CH 3 ) 2 CHC1, (CH 3 ) 3 CCl,
,

FCH

C 2 C7 6 CCl 3 -CHO,
,

HCCH H

CHCH

(CH 3 ) 3 Si-CH 2 Cl, (CH 3 ) 3 C-GH 2 C1,


1

(b) olefinic

(C 6 H U C1) in CIF 3 , IC1C:CC1I,

^-dichlorocyc/ohexane (C 8

H 10C1

2/),

chlorow/ohexane
1-767

0-005 (av.)

C.fl v
,

CHC1 3
and
,

CF 2 :CHC1,
1-719

(c)

aromatic

C 2H 3 Cl, (CH 3 2 C:CHC1, and (ClHC:CH-) 3SbCI s in o-(l-735), m- and />-C 6 H 4 Cl 2 C 6 H B C1, 0- and
)

C1FC:CH 2

Cl,C:CH 2

cis-

trans-HClC:CClH,

0-005 (av.)

/>-CH 4 ClF, 1:2:4- and 1 :3:5-C 6 3 Cl 3 1:2:4:5-C 8 2 C1 4 C 6 C1 6 , tetrachloroquinol (C 6 2 C1 4 2 ), and 3 :3'-dichlorobenzidine (C 12 H 10 C1 2 N 2 ) See also: cyanuric chloride (C 3 C1 3 3 ), and 4-amino-2 :6-dichloropyrimidine (C 4 3 N 3 C1 2
,

1-70

0-01

(av.)

1-76

1-635

0-02)
(d) acetylenic

in

C1CICH
0-005)

(1-632

0-005),

CH 3 C;CC1

(1-637

and C1C-CC1

0-005 (av.)

See aho:

(1-746 0-005), CG1 2 S CC1 2 (1-70 + 0-02), CH 3 -COCl (1-77 0-02), (COCI)., CH 2 Cl-COCl, CH 3 -Cbci (1-77 002^, C1C0 2 CH 3 (1-75 0-02^, CH 2Cl-C\CH (1-780),

C1CN

(1-629),

ld-dichlorocK/opropane (C 3 HjCl 2 ,"l-76


9>c/propyl chloride (C 3 Hfil, 1-778

0-02),

0-005),

CH 2 :CH-CH 2 C1,

and

CH 2Cl-C-C-CH 2Cl
1-83

C-Co
C-F
(a) paraffinic

in

Co(CO) 3NO and Co(CO) 4H

0-02

(av.)

mono-F

in

CH 3 F
,

(1-385

0-005),

CH
,

Cl^C-CClJF, and
II poly-F in

C 2 H 5F
(1-328

C1F

(1-378

0-006),
1-379

(1-375)

0-005

(av.)

CBrF 3 CC1F 3
(1-320 0-005),

0-005), CCl 2

CHC1F 2
,

CHF 3
, ,

F 2 CF 3 I, CF 4
,

(1-334

0-005),
,

CCIF 2 -CCIF 2 Ci 2FC-CClF 2 CF 3 -CN, C 2 F 6 (CF 3 ) 2 0, (CF 3 ) 2 S, (CF 3 ),S 2 (CF 3 ) 2 S 2 (CF 3 ) 2 Se, (CF 3 ) 2 Se a CF 3 CHO (1-332 0-007), CF 3 -C0 2 H, CF 3 CH 3 (1-335 0-005), CF 3 -CH 2 -OH, CHF 2 -CH 3 (1-345 0-005), CF 3 -ClCH, (CF 3 ) 3As, (CF 3 ) 3 N, (CF 3 ) 3 P, (CF 3 ) 3 Sb, CF 3 -C:C-CF 3 octafluorocyc/obutane (C 4 F 8 ), and (CF 3 -G0 2 H) 2
,
,

CH 2F2

1-333

0005 (av.)

S 18s

Table of Selected
contd.

Bond Lengths

C-F

(b) olelinic

in

(1-345),
(e)

C2FV CF2 :CHCl, C1FC:CH 2 F2 C:CHCl F 2C:CH2 (1-321 0-005), CH2 :CHF (1-344 0-005), C 3 F 6) and CH 3 -CF:CH 2 (1-324) C 2CIF S
, ,

1-333

aromatic

in/.-CnH.jBrF, o- and/>-C e Ct 6F (1-332 0-005)

H 4 ClF, m- and/>-C H 4F
6

0-005

(av.)

2,

and
1-328

0-005 (av.)

See also:

CF 2

(1-32

0-02),

CHFO

(1-345),

(1-348

CH 3 C0F
1-84

0-015),

and (CH 3 ) 3 CF (1-43


,

0-02)

C-Fe

in

Fe(CO) B Fe(CO) 4H 2 and Fe(CO) 2 (NO) 2


(C 8

See also:

0-02

(av.)

6) 2

Fe (2-03

0-02)

C-Ge

mCHs -GeH 3

1-945

0-005

C-H
(a) paraffinic

in in

CH 4
CD.

1-094

1-092

II (monosubstituted carbon)

in

CH sBr (1-095), CH 3Cl (1-096), CH 3F (1-106 0-005), CH 31 (1-096), CH 3 -OH, CH 3 -SH, CH 3 GeH3 (1-083 0-005), CH^SiHJf (1-090 0-005), CH -SiH (1-093 3 3 0-005), CH 3 CF 3 CH 3 -CN (1-103), CH 3 -NC (1-101), CH 3 CHO (1-086 0-005),CH 3 -O-CHO,C 2 H &F (1-091),
,

C 2H 6 (CH 3 ) 2
,

(1-094 0-006), (CH 3 2 NH, (CH 3 2 SiH 2) CH 3 C0CN {1-086 0-005), (CH 3 2 CO, (CH 3 3 SiH, CH 3 -C-C-CF 3 (CHsJjCCl, (CH 3 3C-CM, and (CH 3 4Si
) ) )
)
,

See also:

CH 3 -C:C1
(1-068

(1-U7

0-005),
and

and

CD 3 -C:CC1
(1078

1-096

0-005 (av.)

(1-114)

III (disubstituted carbon)

in

CH

2 C1 2

0-005)

CH 2 C1F
CH2N2
(1-073)

t 1-073

0-005)
See also:

CH 2 F2
(1-07

0-005 (av.)

^-092

0-005),

and

IV

(trisubstituted carbon)

in
(b) olefinic

CHBr 3

0-01)

See also:

CHF 3

and CHC1 3

1-070

0-007 (av.)

(1-098)

in

CH 2 :CH2 CH2 :CF 2

(1-085

0-005),

CH2 :CFH'

(1-077),

and
t

1-083

See also: o-c/o-octatetraene

CH 2 :CH'CH':CH 2
II in in

(1-08

H C:C:CH
V
2

(C H

0-005 (av.)

S,

1-090

0-005),

and
l-07 s 1-08
1-084
0-01
(av.) (av.)

0-01)

C:C:0

001
0-005

See also:
(c)

HCONH2
C6 H i -SiH 3
(1-10

aromatic

in

C6//g
(1-11

See also:
(d) acetylenic

0-02)

and

in

C 2H2

CeH s CH 3
1-059
(1-056

0-02)

in

CH-.C-CN (1-057
0005),
(1-056

0-005),

CF-C:CH
0-005),

Cl-C-CH

(1-052

and

CH 3 C\CH
1-055

0-005)

0-005 (av.)

For recent

re values, see p.

3 of Section 6 of the Introduction to this Supplement.

Table of Selected

Bond Lengths
[CH 2 ] 2 S
6 ),

S 19s

C-H contd.
(e)

in small rings

in
See

[CH 2] 2NH
also:

[CH 2

-]

{1-083
(1-083)

),

0-005),

(1-078),

and
t 1-081

0-005 (av.)

cyclopropane

fK/opentane (C 5

H10 HCN {1-0632), and HCHO.


CH 3 HgCl

(C 3

cyclobutane

(C 4 H 8 ),

C-Hg

in in

CH 3 -HgBr
Hg(CN) 2

and

2-07 1-99

0-01

(av )

0-02

C-I
(a) paraffinic

in in

CH aI {2-139
C 2H 51 CH,:CHI

0-001)

and

CF 3 I

2139
2-207 2-092 2-05
1-99

0-001

(i) olefinic
{c)

in
in

0-005 0-005
0-01

aromatic

C 6 H B I,j&-C 6 H 4I 2

and 1:3:5-C W 1 6 3 3

(av )

(d) acetylenic

in See

CH 3 -C-CI
also:

0-02

ICN

(1-995),

CH 3IC:CH, CH 2 :CH-CH 2 I,
(C 6 I 4
2)

CH 3COI, and iodanil


C-Mo

&
C-N
(a) paraffinic

{(C 5H 5 )(CO) 3 Mo-} 2

and saturated heterocyclic


in

(3-covalent nitrogen)

CH S -NH2 {1-474 0-005), (CH 3) 2NC1, CH 5 -NH 2 (CH 8 2NH, CH S -NH-NH-CH 3> (CH 3 2N-NH 2
) )
,

4-amino-3-isoxazolidone

CH 3 -CO-NH-CH 3 {CH Z 3N, ./V-acetylglycine (C 4H 7 N0 3 (C 2 H 5 2 NH, hexamethylenetetramine (C 6 H 12 N 4 (C 2 H 6 3 N, glycylurea (C 3


6 2 S),
,

HN

(C 3 // 6 JV2
),

2 ),

ethylenethio)

),

L-tryptophan (C13 //UA' 3


See also:

3)

1-472

0005 (av.)

H^N-CH.-JVOH
,

II (4-covalent nitrogen)

in

[CH S

[CH 3 -NH 3]+, (CH 3) 2NB 2H 5 glycine {C^^NO^, CH2 -NH 3 ]+, DL-alanme (C 3H 7NO.,), DL-serine (C 3H 7 NO s ), (CH 3 ^ 3N,BF 3 (CH 3 ) 3 N,BH 3 (CH 3) 3NO, L-threonine (C 4H 9 N0 3 ), glycyl-L,
,

asparagine (C 6 u 8 4 ), ^r-conhydrine [C g 18 NO] + , cyc/ononylamine [C 9 2aN] + ,

H N

JVJV'-diglycyl-L-cystine

(C 10H 18 N 4 O 6 S 2 ),

glycyl-L-

tryptophan (C13 //15 JV 3 3 ), and L-leucyl-L-prolylglycine (C13 //22JV 3 4 ) See also: ethyleneimine (C 2 6N, 1-488) and (CF 3 ) 3

1-479

0-005 (av.)

{b) in

C-N=

in

and
See

CH3 -N0 2 (1-49 CH 3 -N 3


also:

0-02),

C(N0 2

4,

(CH S -N:N-CH 3
)

CC1 3 -N0 2

CH 3 -N:C:C(SO a -CH 3
{1-424)

l-47 5
2

0-01

(av.)

(1-43

1-43

0-01),
{c)

and

aromatic

in
See

C 6H B -NH-CO-CH 3
also:

CH 3 -NC

0-01

glycyl-L-tryptophan
{1-343
)

{CisHisN z
(JV7/ 2 ) 2
2)

3)

and

tri-

phenvlamine (C18 f/15 JV)

(<f)inN-C=0

in

HCO-NH 2
0-007),

2, 2 7

0-007),

CO

{1-351

(CO-NH 2

CH 3 -CO-NH
),

4-amino-3-is-

oxazolidone(C 8//8 JV2


JV-acetylglycine

(G 4

H N0 3

),diketopiperazine(C 4 /i/ 6JV202),

{CH 2 -CO-NH2 ) 2

S 20s

Table of Selected

Bond Lengths

C-Ncontd.
glycyl-L-asparagine (C 6
JVJV'-diglycyl-L-cystine

HnN C 6H (C t0H 18 N S
3 4 ), 4

-NH-CO-CH 3

glycyl-L-tryptophan (C13

W15JV 3

2)

3 ),

and
1-333

L-leucyl-L-prolylglycine (C13 // 22JV 3 4 ) See also: (C g 6NCO) 2 , and ethylenethiourea

0-005 (av.)

(C 3
(e)

H N 2S)
6

conjugated heterocyclic in cyanuric chloride (C 3 CI S 1-338 0-005), melamine dichloropyrimidine (C 4 3

H N 3C1 pyrazine (C HiNt 0-01), uracil (C 4H 4N 2 2 pyridine (C &H bN, 1-340 0-005), nicotinic acid (C H N0 8 5 2 nicotinamide (C 6 H 6 N 2 0), hystidine [C^HgN^^Y,
2 ), t

N3

),

jym-triazine (Cg/ZjJVg,

(C 3 H 6 N 6 ), 4-amino-2:6,

1-33

),

),

4:4'-fra/w-azopyridine JV-oxide (C 10// JV O 2 ), 8 4 a-phenazine (C12 3 2 ), and acridine (C^H^N)

HN

1-339

0-005

(av.)

in pyrrole

See also:

(/) in
(g) in

C=N

parabamic acid (0 3 H 2N 2 O 3 ), uracil (C 4 H 4 N 2 2 ), and 2-pyridone (G 5H 8 NO) See: CH^N 2 and (CH 3 -C:NOH) 2
,

(C 4 // 5JV)

1-383

See also:

C=N

in

H^-CH.-J^OH BrCN, C1CN, ICN,

HCM (1-1554),

(1-157),
(k)

CJHfiN

(1-157

SiH 3CX,

CH 3 CN
re

0-005), ryc/opropy] cyanide


pivalonitrile

(C 4// 6JV (1-157


in

0-005),

and

(C^H^N)

CM radical

See also:

HNCO

(1-21

0-01),

HNCS

(1-216

NH
2

0-005),

1-157 1-177 x

0-005 (av.)

-CN (1-178), (CN), (1-16 0-02), [C0 2 -CH-N0 2 ]CH Z -NC (1-166), CH 3 -NCO, HC-C-CN (1-159),
2

H C:CHCN, CH
C-Ni
in

COCN (1-164 +

0-005),
)

(CH 3 ) 3C-XC and

CH 3 -N:C:C(s6 2 -CH 3

C 5H bNiNO
heterocyclic

2-107

0-005

c-o
(a) paraffinic

and saturated
in

CH 3 -OH (1-428 0-005), F 3 C-CH 2 -OH, CH 3 0C'H0,CH 2CICH 2 -0H, CH^FCH^OH, (CH 3
(1-416

0-005),

C 2 H 5 -OH, (CH 2 -OH) 2

) 2

isoxazolidone

l:3-dioxolan
)

(CH 3 2 CH-OH, (CH 3 0) 2 CH 2 (0H 3 O) 3B,


,
-\

(C 3 H 6

(C s

HN
e

2 ),
1

DL-serine
:3

4-amino-3(C 3 eNO s ),
,

2 ),

:5-trioxan

(C 3 H 6

8 ),

(A)

in epoxides

(C 4 H 8 0), l:4-dioxan (0 4 8 O 2 ), L-threonine (C 4 9 N0 3 ), (0 2 H 8 ) 2 O, (C// 3 0) 45i, hydroxy-Lproline (C 5 8N0 3 ) pcntaerythritol (C 5 // 12 4 ), 0>eMiexane-l :2-diol (C 6 12 2 ), i/i-conhydrine [C 8//18JVO] + and a-rhamnose (C 9 H 2 O e ) in (CH 2 ) 9 and cyctopeniene oxide (0 6 H 8 O)

[HOCOCH(OH)CH(OH)C0 2 -, 2 :5-dihydrofuran (C 4 H g O), CH 3 OCOCH:CH 2 let.rahydrofuran


,

H
,

1-426 1-435
1-36

See also: jS-propiolactone (C 3


(c)

aromatic

in phloroglucinol

(d) in

carboxylic acids and esters


in
in

(C 6 H 8 3 ) and (longer bond)


,

Ht

0-005 (av.) 0-005 (zv.)


(av.)

2)

salicylic acid

(C 7

HO
6

s)

0-01

(C0 2H) 2 CH 3 -C0 2H, (HC0 2H) 2 CHs :CHC0 2H, CH 3 -C0 2 CH 3
,
,

HC0 2H HCO-OCH 3

1-312
,

0-005

Table of Selected

Bond Lengths

S 21s

C-Ocontd.
[H0-C0-CH(OH)-CH(OH)-C0 2] -, (CH^CO^H)^

CH2 :CHC0 2 -CH 3 CH2 :CCH 3-C0 2H,


,

(CH 3 -C0 2H) 2

nicotinic acid
,

(C B

H 5 -N0 2

),

(CH 2 :CH-C0ji) 2 and [CH 2 :C(CH3 )-C0 2 H] 2 See also: (CO aH) 2 cryst., and (C 6 H 5 -C0 2 H) 2
()

1-358

0-005

(av.)

conjugated heterocyclic in furan (C 4


in in
in

H 4 0)

1-371

0-016

(/)

[CO]+

CO
[C0 2 ]

re 1-115! r e 1-128 2

l-176t
1-198
(1-131),
,

inHCO
(g) in

0008

carbonyls

inCOBH 3
,

Fe(CO) 2 (NO) 2 Co(CO) 3NO, Ni(CO) 4 Co(CO) 4H, Fe(CO) 4H 2 Fe(CO) Cr(CO) e Mo(CO) 6 W(CO) 6) and {(C 5H 5 )(CO) 3 Mo} 2
,

l-14 s

0-01

(av.)

(h) in

aldehydes and ketones


in

HCHO
0-005),

(1-21

0-01),

CF 3 CHO, CH 3CHO

(1-214

1-215

(CH 3 ) 2 CO,

cyc/ohexanone

dimethylketen dimer (C 8
See also:
()

H 12

(C 6 // 10 O),

and

2)

0005 (av.)

in acyl halides

(j) in

0=C-N<

0-02) in COBr COCl (1-166 0-005), COF 2 HCOF, ClCHg-COCl, CH 3 -COBr, CH 3 -COCl, and CH 3 COF in HCONH 2 (1-243 0-007), (NH 2 2 CO (1-24 0-01), (CO-NH 2 2 CH 3 -CO-NH 2 uracil (C 4H 4N 2 2
CCl 3 -CHO
2,

(1-15

1-171

0-004 (av.)

),

diketopiperazine (C 4i/8 JV2

(C 4

H NO
7

2 ),

.W-acetylglycine

(CgH^NjO^, C 6H 5 NH-CC~CH 3 JVjV'-diglyc/l-Lcystine (C 10 Hi 8 N 4 O 6 S a ), glycyl-L-tryptophan


,

(C 4 s 2 0), (CH 2 -CO-NH 2 ) 2 (1-24 01), nicotinamide (C 6 6 2 0), glycyl-L-asparagine

HN

a ),

w/opropane carbohydrazide

HN

(C13 15 (C13 H22


(k)

H N3

^3

3 ), 4)

and

L-leucyl-L-prolylglycine

1-235

0-005 (av.)

in carboxylic acids

and

esters (shorter

(C0 2H) 2, CH 3 C0 2H, (HC0 2H) 2 CH^CH-CO^, CH 3 -G0 2 -CH 3 [HO-CO-CH(OH)-CH(OH)-C0 2]-, CH2 :C(CH 3)-C0 2H, (CH 3 C0 2H) 2 nicotinic acid (CH 6 -N0 2 ), and (CH 2 :CHC0 2H) 2 See also: (C0 2 H) 2 cryst. (1-19 0-01), /3-propiolactone
,
, ,

HC0 2H

bond) (1-245 0-005),

CH 3 -COSH, HC0 2 CH 3

1-233

0-005 (av.)

(C 3 // 4
(I)

2)

in

[-CO,]"

in

[C0 2 -CH 2 -N0 2 ] 2 -, (HO-CO-CH(OH)-CMOH)-C0 2Y


and
zwitterionic
7

DL-serine (C 3
(m) in

H N0 3

0=C=
irocyanates

hydroxy-L-proline (C 5
in

C0 2 COSe

(1-1598 (1-159
2

See also
(n) in
(o)

in

HNCO and CH 3 NCO


l
,

H C:C:0 and C 3

H 9 N0 3 0-0001), COS 0-005)


)

forms of DL-alanine (C 3 ), L-threonine (C 4 g


(1-160

H N0 H N0 3 and
7 2 ),
),

1-26

0-01

(av.)

0-001),

and
re

1-160
1-17

0-001 (av.)
0-01
(av.)

in conjugated systems in

(CHO) 2 parabanic acid (C 3H 2N 2O s 1-21 HC-C-CHO (1-215 0-005), CH 2 :CHCHO, CH2 :CHCOCl, and (CH 3 -CO) 2
,

0-01),

1-215
1-15

0-005 (av.)
(av.)

(p) in />-quinones

in

C 6Br 4

2,

C 6 C1 4

2,

C 8 H 4O a

and

C 6 I 4O a

0-02

See also: tropone

(C^H^O)

S 22s

Table of Selected Bond Lengths

C-Ocontd.
(?) in

metal acetylacetonates in Cjof^gCoOg,

(r)

in

[COg] 8 "

in

CaCO 3

10iFy14 (calcite)

4JVJ,

and

C10 Hu O 6 V

1-28
7-23

0-02 0-01

(av.)

C-P
in

CP

radical

re

1-562

in

(CH 3 ) 3P
(CF 3 ) 3 P
(1-94

1-841

0-005

See also:

0-02),

(1-84

and [(CH 3) 2P-BH

!!

] 2

0-02) (av.)

C-Pb
c-s
(a)

in

(CH 3 )J>b

2-30

0-0/

parafEnic and saturated heterocyclic


in

CH 3 -SH (1-819
(CH 3
(C 3

0-005),
,

CC1 3 -SC1,
)

C 2H 5 -SH,
(C 2

2 S,

(CH 3 )S 2 (CH 3
l:4-dithian

S 3 ),

trithioacetaldehyde (C 6
(b)

(C 4 H H]2 S)
,

2S 3 ,

l:3:5-trithian

8 S 2 ),

H6

S,

and
1-817
1

0-005 (av.)
0-0 1
(av.)

in perfluoro-compounds
in

(CF 3 ) 2 S, (CF 3 ) 2S 2 (CF 3 ) 2 S 3 and (CF 3 ) 2 S 4


,

-83

See also:
(c)

CF 3 -SF B

in sulphoxides

and sulphones in (CH 3 ) 2 SO, (CH 3 ) 2 SO , a


j8-isoprene sulphone "(C 5

rongalite
2 S)

Hg

[CH s

3 S]-,

and
1-80

0-01

(av.)

(d)

(e)

conjugated heterocyclic in thiophen (C 4tf4S, 1-718), 1 :4-thiophthen (C 6 4 S 2 ), and2:2'-bithienyl (C H K S 2 , 1-717) in S=CC in ethylenethiourea (C 3 HN 2 S), thiourea (CH^^S), and thioacetamide (C^H^S)

1-718
1-71

0005 (av.)
0-01
(av.)

(/) in
(g) in

S=C=
CS
radical

in

CS 2

(1-5530

0-001),

0-0005), CSTe (1-557), COS and HNCS (1-561 0-005)

(1-560

re re

in

[CS 2 ]+

1-555 1.5349 1.554


2-20

0-001 (av.) 0-0002 0-005

C-Sb

in(CF 3 ) 3 Sb
See also:

0-016

(GlCH:CH-) 3 SbCl 2

(2-15

0-01)

C-Se
(a)

in

(CH 3

2 Se

1-98 1-95

0-02

(b) in

perfluoro-compounds
in

(c)inSe=C=
(d) in

in

(CF 3 ) 2Se, and (CF 3) 2Se 2 CSSe (1-709 0-005) and COSe

0-02

(av.)

1-709
re l-66 t

0-003 (av.)

CSe

radical

C-Si
(a) in alkylsilanes

in in

CH 3 SiH 3
C6H 5 -SiH 3

(1-867

0-005),
)

(CH 3 ) 4 Si, and (CH 3


(b) in arylsilanes

(CH s)iHv (CH 3 ) 3 SiH,


1-870

3 Si-Si(CH 3 ) 3

1-843

See also:
(c)

in

compounds with

(CH B ) 4 Si, (C // B) 2,fta 2 , ? electronegative substituents

and

C 6 H 5 -SiCl 3

0-005(av.)

0-005

in CCl 3 -SiCl 3) (SiCl 3 ) 2 2, 3 SiCl s (1-876), (1-833 -L 0-005), 3 -SiF 3 , 3 -SillF 2 (1-848 0-005), 3 -CHClSiCl 3 2 Cl-CH 2 -SiCl 3 , 2 B -SiCl 3 , (CHJJiBr* (CH 3 ) 2 SiClF,

CH CH

CH

CH

CH^SiH^

C H

CH

,CH

Table of Selected
C-Si

Bond Lengths

S 23s

contd.

(CH 3 (CH 3
(C 6

SiCl 2> (CH,,) 2 SiF 2>


)

3 SiF,

(CH 3 3SiBr, (CH 3 (CH 3 3SiCH 2 Cl, [(CH 3 3Si] 2 0,


) )

3 SiCl,

hexamethykyc/otrisiloxane (C 6

H g O 3 Si 3
x

[(CH 3 ) 3 Si] 2 and


,

hexamethylcyc/otrisilazane

H 21 N 3 Si 3

1-854

0-005 {av.)

C-Sn
(a) (b) in

in

CH 3 SnH 3
,

2-143

0-005 (av.)

compounds not having lin-hydrogen bonds in CHjSnBr^ (CH ) SnBr 3 2 2

CH 3 -SnCl 3

(CH 3 V,SnBr, (CH 3

3 SnCl,

and (CH 3 ) 4 Sn

2-18
1-904

0-02

(av.)

C-Te C"11

in

CSTe

in

C &H 6 Tl

2-705

0005

0I9/II/OV/8S *AoprB3pjo -y

puB oiubh

-J

(apuopp) 81-0
(spiuioaq) oi -0
(*)

tf

0I/X/OV/8S
8

(rauii)
? 8 ( HlS[)nD

voo
(

(7)

52

"S^

voo
(

<7)

SO

* -xsaho

ID

pwe 8Ja ! ( 8HN)nD

-kPChn)^]

+J Virol C E a)
*

8 vt 'd oOSI

~ I0~n0-I07

-\o

A uibw

Wa/so/^s
P UB o 06

~ n 0IDn 07

M'I

'

2u ! J psjsquioui-g Suptjiuajp: 'jEUEid Aiqcqay


SIO-0

091-2
8

IO-n O (l3 n D)

jduiij) apuo[i{3
6i/Zl/OV/6S '3FH *

snojdrQ

SI-0
(*)

=
S'O

/x/OV/6S
o06
6-1

(aEUBjd) (* 5 ) tu/2

S -j^
S

("a)

WZ

tS-Z

= = =

HN

Nno-ia7

M-"D
JS-nO

\"0/ / \

"a

* MHciAvoa

8j

9 ( HN) n D"
!!

3CI

'spiuioaqip jsddooouiuiureiQ-xi 3-
ai

HN Vh'j'an^

dllOHD
8po a
-

\L\l9ZMHd 'C'PvwDl^
S/^/SO/85

'-"aSuisig -j, -f pire -jf

-^ siopi -a

'Msq "H
400
(

("-0

SOOOO-0

tSS9Z-Z

a) oo SrVS.

spuonp rampiqna
VI
-t*O*H*0]

jq^

dnoao
umnpn
F

(O-n)

'3}BjpAqip 31BJ30B

O*HZ'[*O0-

H0]n

g UOIJ33S
*O*N*H0*

ui

punodiuoD umiq)i ]
(H---H) 'autpraBnSojji^
, 8
(

HM)0NN*O

a uopaas
0*HIM *O z HJV wr
9

ui

punoduioD uaScup/j-i
8

(H---H) 'aiBjpXqtp appcowj uinu3pqX[0j^ (H---H) 'ajwpAqououi appcou) uinuspqXiop^;

HZ'
8

OW
0PV

<8

V uoi:p3S
0LlSMVJ 'C'PWDlLS 'iPWlS g IV -d -^a u;b /^/SO/iS
ZI0000

ui 3jaijAV3sp spunoduioD uaSojpXjj


'd *a

W
8

(*a) 22

*Itt-0

800000

OHW-0

90000-0

0IW-0
8

8 -<

aH
uaSojp^H
I

h
*H

dnoao
*v

sajsmodwoD (oNiMiviNOD-Noaavo nom) dinvohoni

Nonoas

[CuH,Na ]>+

Group

Ib

M Is
COMPOUNDS

SECTION A. INORGANIC (NON CARBON-CONTAINING)

GROUP

H
H

Hydrogen

HD
0-74130

D,

000006

0-74140

0-00008

0-74143

000012

(*)

Vol. p. 3 B. P. Stoicheff, bllCcmad.J. Phys./35/730

57/OS/R/3

Main

Hydrogen compounds elsewhere

in Section H)

A
see see

MoO H 8 Mo0 3 ,2H 2


S)

Molybdenum Molybdenum

trioxide

monohydrate, (H---H)

trioxide dihydrate,

(H

MoH 2 4 MoH 4 O s

Hydrogen compound

in Section

B
see

O tNNC(NH a
Li[CH 3

Nitroguanidine,

(H

H)

CH 4N 4

Lithium compound in Section B

C0 2],2H 2

Lithium acetate dihydrate, (Li-O)

see

[C 2

H3

]-

GROUP
RbF
Rb-F

Ia

Rubidium fluoride

2-26554

0-00005

(r e )

58/OS/M/5
F. E. Geiger, Jr.,

(Coo.)

H. Lew, D. Morris,

and J. T.

Eisinger, 58[Canad. J. Phys./XI 17

GROUP
CuBr2 H6 N2

Ib

a-Diamminocopper dibromide, a-Cu(NH3 )2 Brj


Br

POWDER

NH 3

\Cu/ / \NH Br

Cu-Br

Cu-N

ZBrCuN
3

= = =

2-54
1-93

90

C.S. 2/m (C 2ft ) 0-15

M.S. 2/m (C 2ft ) (planar)

59/AC/X/7

(*)

F. Hanic, 59/AC/12/739

(CuCl)3
Cu-Cl

Cuprous chloride trimer


2-160

0-015

90" and /.Cl-Cu-Cl 150 Probably a planar, alternating 6-membered ring, with /. CuClCu 3m (C 3e) 57/OS/E/4 Main Vol. p. 8 C.-H. Wong and V. Schomaker, 57/J. Phys. Chem./6l/358

[CuH6 N2 ]*+
Cu-N
/e

[Cu(NH3 ) 2 p+
M.S.
55

in

Cu(NH8)2 Br2 and Cu(NH8)2 Cl2


(linear)

CRYST. *

=
S

2-034

(D xh ) C.S. 0-10 (bromide) 0-18 (chloride)

Poo*)

58/AC/X/10

(*)

F.

Hanic and

I.

A. Cakajdova, 58/AC/11/610

M2s

Group

Ib

AgCl

Copper compounds
C 2H 6N 2,Cu 2Cl 2
Cu 3 (OH) 2 (C0 3) 2 Cu[(NH 2) 2CS] 3Cl
2 8 2

in Section

B
see

[Cu(CN) 2 -]

inKCu(CN) 2 (Cu-N)
,

(C 2 CuN 2 ]-

Cuprous chloride-azomethane complex, (CuAzurite,

Cl),

(Cu-N)
see

(Cu-O)
see

see

K 2 [Cu(C 2H 3N 3 )],4H )]Cl 2 [Cu(C H N 3 Cu(C 4H N 2 Cu(C H N) Cl Cu(C sH 2


2 7 2 2) 6 6
7

Tristhioureacopper(i) chloride, (Cu-S) Potassium bisbiuretcuprate(n) tetrahydrate

Bisbiuretcopper(n) chloride,

(Cu-O)

Dimethylglyoximatocopper, (Cu-N) Dipyridinecopper dichloride


Bisacetylacetonatocopper(n),

2)

(Cu-O)

C 3H 12ClCuN 8 S 3 C 4H 6 CuK 2N 6 4 see C 4H 10 Cl 2 CuN 6 O 4 C 8H 14 CuN 4 4 see C ! H x C1 2 CuN 2 jC 10H 14CuO 4


see

C 2H 6Cl 2 Cu 2N 2 C 3H 2 Cu 3O s

AgCl
i0
7 Ag_38 C1 ioAg_S5 C l

Silver chloride

= =

2 .250 2 2-250 6

(r e ) (r e )

See also

60/OS/UV/l 59/OS/UV/6

E.

Morgan, D. Phil. Thesis, Oxford, 1960 R. F. Barrow, E. Morgan and C. V. Wright, 59/Proc. Chem. SocftOS

AgCIO,

Silver chlorite

CRYST. *

O
Ag-Cl
Ag-Cl

Cl-O

= =

2-20
1-62

0-05

ZOCIO
(a

= =

116
5)

O
C.S.

57/AC/X/2
M.S.

(*)

mm

(C 2l) )

mm

(C 2 ) (planar)

R. Curti, V. Riganti and

S. Locchi,

57/AC/10/687

Agl
Ag-I

Silver iodide

2-544 4

(r e )

59/OS/UV/6
R. F. Barrow, E. Morgan and C. V. Wright, 59/Proc. Chem. Soc/303

[Agl 2 ]Ag-I
,/IA.gI

in Water-acetone solution of Agl


2-85 111

SOLUTION
56/OS/X/10

= =

G. Dallinga and E. L. Mackor, 56/Rec. Trav. cAim./75/796

AgO
'

Silver oxide

POWDER

Vi

y\/\ v ^ V
^Ag
C.S. I (Q)

Ag

\/

a
b

= =

2-04
2-35

ZOAgO =
ZAgOAg
(errors uncertain)

79
[101]

M.S. 2/m (C 2ft ) (planar) V. Scatturin,


(hkl)

P. Bellon

57/OS/X/7 and R. Zannetti, 57 jRicerca j./27/2163

R =

0*044

mainly determined by

Ag

atoms.

Aul

Group

Ib

M3s
[NOs
]

lA&sr

in silver sulphide nitrate, [Ags S]

CRYST. *

2-55

241

Around each sulphur atom are


arrangement, giving
rise to

six silver atoms in a distorted octahedral a three-dimensional endless cation. There

Ag

"I

\
C.S. 3 (C 8 )

/ &

are two

Ag-S

distances.

M.S. 3 (C 8 )

(distorted octahedron)

59/OS/X/2
G. Bergerhoff, 59/.

(*)

anorg. CAem./299/328

[AgJJ 2
Ag-I

2-85
structure of the

in Water-acetone solution of Agl


complex ion [Ag 4 I e ] 2 ~ can be considered
as a but slightly

solution
deformed part

The

of the

a-Agl

lattice.

56/OS/X/10
G. Dallinga and E. L. Mackor, 56/Rec. Trav. chim./75/796

Silver

compounds

in Section
(Ag-S)

B
see CAgNS C 8 F 14 4Ag 2

AgCNS
AgC 4F 7
AgC10 4 ,(C 4H 8 AgC10 4 ,C 6 H s
2

in

Ammonium

silver thiocyanate,

and
2) 3

in silver thiocyanate, (Ag-S),

(Ag-N)
see

Silver perfluorobutyrate Silver perchlorate-dioxan,


1

Silver perchlorate-benzene

3 complex complex
:

AgNO S) C 16H 16

[AgC 8H 8 ]N0 3

Silver grc/ooctatetraene nitrate


1
:

C laH 24AgClO 10 see C H AgC10 6 6 4 see C H AgNO 8 8 s


see

Silver nitrate

adduct of yc/ooctatetraene dimer

[C 16

H 16Ag]N0 3

Aul
Au Au

Aurous iodide
Au-I

cryst. *

2-60

^IAuI
with linear axes

180

Infinite flat chains

C.S. I (C<) for gold 2 (C 2 ) for iodine

012
(I)

(I)

56/OS/X/5

(*)

A. Weiss and A. Weiss, 56/. Mtur/orsch./l lb/604

POWDER
Au-I

=
=

2-62 3-08

/AuIAu
/_IAul
(errors uncertain)

Au--Au
Au

= =

72 180

Infinite chains

C.S. 2/m (C 2A ) about

(II) (II)

59/OS/X/7

H. Jagodzinski, 59/.

Krist.1112/80

M4s
Au,Cl R

Group Ha
Auric chloride dimer
l_ab

Au2 Cle
cryst. *

^ \ A cr
c

Au

Au

c
rf

CI

V'
CI

= =

I.

2-34
2-33
'

0>02 2
,

Lad
Z**
,/c 1 ^ 1

/_cW

= = = = =

90 92" 92 86 94

C.S. T (Q) 0-20

M.S. 2/mm

(Z> 2 )

58/AC/X/4

(*)

Main

Vol. p.

M 10

E. S. Clark, D. H. Templeton and G. H. MacGillavry, 58/AC/11/284

Gold compound in Section B


K[Au(CN)jj]
Potassium aurocyanide
see

[C 2 AuN 2 ]-

GROUP
Be(C 5H 7 2) 2 Be 4 0(CH 3 -C0 2 ) 6

II

Beryllium compounds in Section


Bisacetylacetonatoberyllium, (Be-O)
Basic beryllium acetate, (Be-O)

B
Ci
see

C 12H lgBe 4

H 14BeO 4
ls

MgBr2
Mg-Br

Magnesium bromide
2-34

0-03

/BrMgBr
V.
P. Spiridonov,

180

10

57/OS/E/2

00 (Ao/i)

P. A. Akishin,

G. A. Sobolev and V. A. Naumov, 57 IZhur.fiz. Khim./3l/46l

MgCl 2
Mg-Cl
55

Magnesium chloride

2-18

0-02

CIMgCl
V.
P. Spiridonov,

180

10

57/OS/E/2

(-Dooft)

P. A. Akishin,

G. A. Sobolev and V. A. Naumov, 57 IZhur.fiz. A"Aim./31/461

MgF

Magnesium

fluoride
180

Mg-F

1-77

0-02

/IFMgF

30

(I)

57/OS/E/2

55 (Dooft)
(I) P.

A. Akishin, V. P. Spiridonov, G. A. Sobolev and V. A. Naumov, 57 IZhur.fiz. Khim./31/461

CRYST. **
Four

Mg-F
0-093

1-997

(o-

0-005)

Two Mg-F
(Ti0 2 type
ionic lattice)
(II)

1-982

(cr

0-007)

56/AC/X/4
(II)

(**)

W. H.

Main Vol. p. 1 Bauer, 56/ AC/9/5 15

GROUP
CaC

IIa

Calcium compound in Section B


Calcium dicarbide
see

C 2Ca

Baljj

Group

IIa

M 5s

10

SrBr2
Sr-Br

Strontium bromide

2-82

0-03

ZBrSrBr

180

57/OS/E/3
57/Zhur.fiz. Khim./3l/l87l

P. A. Akishin, V. P. Spiridonov, G. A. Sobolev

and V. A. Naumov,

SrCl 2
Sr-Cl == 2-67
o=

Strontium chloride

003

/.ClSrCl

180

30

57/OS/E/3

(A)
P.

A. Akishin, V. P. Spiridonov, G. A. Sobolev and V. A. Naumov, 57/Zhur.fiz. A*Am./31/1871

SrF2
Sr-F

2-20

0-03

Strontium fluoride ^FSrF = 180

57/OS/E/3

P.

A. Akishin, V. P. Spiridonov, G. A. Sobolev and V. A. Naumov, 57/Zhur.fiz. Khim./3\/l87\

Sri s
Sr-I

Strontium iodide

3-03

0-03

/.ISrl

180

10

57/OS/E/3
57/Zhur.fiz. Khim./31/I87l

P. A. Akishin, V. P. Spiridonov, G. A. Sobolev

and V. A. Naumov,

BaBr2
Ba-Br

Barium bromide

2-99

0-03

^BrBaBr

180

30

58/OS/E/l

(An*)
P. A. Akishin,

V. P. Spiridonov, G. A. Sobolev and V. A. Naumov, 58/ Zhur.fiz. Khim./32/58

BaCl 2
Ba-Cl
55

Barium chloride

2-82

P.

0-03

/.ClBaCl

180

40

58/OS/E/l

(A*,*)

A. Akishin, V. P. Spiridonov, G. A. Sobolev and V. A. Naumov, 58/ Zhur.fiz. Khim./32/58

BaF2
Ba-F

Barium fluoride

2-32

0-03

,/FBaF

180

(ass.)

58/OS/E/l

P. A. Akishin,

V. P. Spiridonov, G. A. Sobolev and V.

Naumov,

58/ Zhur.fiz. Khim.j32/58

Bal 2
Ba-I
55

Barium iodide

3-20

P.

0-03

,/IBaI

180

20

58/OS/E/l

(Ao)
A. Akishin, V. P. Spiridonov, G. A. Sobolev and V. A. Naumov, 58/ Zhur.fiz. Khim./32/58

Barium compound in Section B


C eH 4Ba 2Cu0 12)4H 2
Dibarium cupriformate tetrahydrate, (Ba-O)
see

C 6H 14Ba 2CuOi S

M6s

Group

IIb

[ZnBr4 ]*-

GROUP
[ZnBr4 p
Br

IIb

in Caesium tetrabromozincate,
a1

CsZnBr4

cryst. **
114-9
109-7

A/Zn
Br'
N

a2 a3

= = =

2-386 2-410
2-377

0-01 0-01

0-01

^aW = ^a = /_a^a = /.a * =


3 3 3 3

0-37

106-4 109-6

Distorted tetrahedron caused


Br

by

steric

" pressure " by one of the neigh-

bouring caesium

ions.

C.S. m (Cs ) 0-114

M.S.

(Cs )
B. Morosin

59/AC/X/10

(**)

and E.

C Lingafelter, 59/AC/12/744
CRYST.

[ZnCl4 ] 2 Zn-Cl
R(hk0)

inNa,ZnCL,3H 2
(error uncertain)

= =

2-26

CS. 3m (C 3V )
0-191, R(h0l)

M.S. 43m
0-218

(T d )

59/OS/X/10
B. Brehler, 59/JVateru>kr./46/69

ZnF2
Zn-F 1-81 0-02
,/FZnF
180
(I) P.
(ass.)

Zinc fluoride
(I)

56/OS/E/l

(Aioft)

A. Akishin, V. P. Spiridonov and V. A. Naumov, b&JZhur.fiz. A*Aim./30/951

CRYST. **
Four Zn-F

2-043

0-009

Two Zn-F
(Ti0 2 type
ionic lattice)

2-015

0-013
(II)

0066
(II)

58/AC/X/8

(**)

W. H.

Bauer, 58/AC/11/488

Zinc compounds in Section B


Zn[(NH 2 ) 2CS] 2 CI 2
Zn(CH3-C 6H 4 -NH 2) 2Cl 2 Zn(C 15H 15N 3 )Cl 2
[ZnCl 4 ] [(CH 3 ) 4 N]
Dichlorobisthioureazinc, (Zn-Cl), (Zn-S)
see

Tetramethylammonium

tetrachlorozincate, (Zn-Cl)

see
see

Bis-/>-toluidinezinc chloride

Terpyridylzinc chloride (form n), (Zn-N), (Zn-Cl)

wC 1BH

C 2H 8 Cl 2N 4S 2Zn C 8 H 24 Cl 4N 2 Zn C 14H 18 Cl 2N 2Zn


15 Cl 2

N 3Zn

[CdClJ*Cd-Cl

in

K4 CdCl6

CRYST.

2-64

CS.

32 (D zi )

56/OS/X/7 (*) Main Vol. p. 15 M.S. m3m (O h ) (octahedral) G. Bergerhoff and O. Schmitz-Dumont, 56/. anorg. Chem./2S4/10

Cadmium compounds
Cd(C 2H 6N 20)Cl 2 Cd[(NH 2 ) 2 CO] 2 Cl 2 Cd[(NH 2 ) 2CS] 2Cl 2
)

in Section

B
see

Monomethylureacadmium

chloride,

(Cd-O), (Cd-Cl)

Cd(CH 3CONH 2 2Cl 2 Cd[SC(NHCH 2 ) 2] 2 (NCS) 2

see C 2 H CdCl N O Bisureacadmium dichloride, (Cd-Cl), (Cd-O) 8 2 4 a see C 2 H 8 CdCl 2N S Bisthioureacadmium chloride, (Cd-Cl), (Cd-S) 4 2 see C 4 H 10 CdCl 2 N O 2 Bisacetamidecadmium chloride, (Cd-Cl) 2 Bisethylenethioureacadmium thiocyanate. (Cd-N), (Cd-S) eC 8H 12 CdN 6S 4

C 2H g CdCl 2N 2

[Hg2 ] 2 +

Group

IIb

M 7s
liquid

Hg
Hg-Hg

Mercury

3-00
J. S.

Lukesh,

W.

Main Vol. p. 55/JCP/X/2 15 H. Howland, L. F. Epstein and M. D. Powers, 55/JCP/23/1923-1924

HgBr2
Hg-Br
55

Mercuric bromide

241

0-02

ZBrHgBr

180

20 59/OS/E/l

Linear structure confirmed


(A7>)
P.

Main

Vol. p.

M 16

A. Akishin, V. P. Spiridonov and A. N. Khodchenkov, 59/ Zhur.fiz. Khim./33/20

HgCI 2
Hg-Cl
55

Mercuric chloride

2-29

0-02

^ClHgCl

180

40

Linear structure confirmed

59/OS/E/l

Main

Vol. p.

M 16

Poo*)
P.

A. Akishin, V. P. Spiridonov and A. N. Khodchenkov, 59/r.

fiz.

Khim./33/20

Hgl2
Hg-I
55

Mercuric iodide

2-59

0-02

ZIHgl

180

10

Linear structure confirmed

59/OS/E/l

Main

Vol. p.

16

(*)
P. A. Akishin,

V. P. Spiridonov and A. N. Khodchenkov, 59/^Aar. fiz. Khim./33/20

(HgO)

Mercuric oxide (orthorhombic form) Hg-O = 203 0-1 O

cryst. *

ZOHgO =
ZHgOHg =
or

179 109

/ \Hg

/ \ Hg
\O/
Infinite, flat chains

3
1

The
M.S. 2/m (C 2ft )

limits of error

with linear axes quoted appear to be


(I)

C.S. m (C.) 0-068

See also (II)


(I)

56/ACS/X+N/l (*) 56/AC/X+N/I

K.

Aurivillius,

56/ACS/10/852 (56/AG/9/685)

(II)

W.

L. Roth, 56/AC/9/277

(hexagonal form)

cryst. *

Hg-O

2-03

0-02

ZOHgO =

176

^HgOHg =
(III)

108

2
(*)

C.S. 2 (C 2 )

M.S. 2 (C 2 )

Infinite spiral chains,

Hg---Hg

-O-Hg-O-Hg3-30
Aurivillius

58/ACS/X+N/l

(IV) 57/ACS/X/l

(III)

K.

and

I.

Carlsson, 58/ACS/12/1297

(IV) Idem, 57/ACS/11/1069

[Hg2 p+

inHg (N0 ) ,2H2 OandHg


2 8 2

i!

cryst.*
Fluoride

Nitrate

Hg-Hg = Hg---OH 2
(The
Nitrate

0-01 2-54 2-15

Hg-Hg = 2-43 Hg-F =2-13

0-04
0-05

limits of error

quoted appear to be a)

Fluoride

C.S. I (Q)

4mm
55

(C 4 )

M.S.

= =

55

(D^)

(-Dooft)

0-25 (hOl)
0-22 (0*/)

0-10 (hkl)

56/JCS/X/l

D. Grdenic and C. Djordjevic, 56/JCS/pp. 1312, 1316

M8s
Hg(CN) 2 Hg( c 1 sH 1 1N4S) 4.2C 6H 6N

Group HI
Mercury compound
Mercuric cyanide

in Section

B
see

C 2HgN 8

Mercury dithizone complex (with pyridine of crystallization), (Hg-N), (Hg-S) C 36H 32HgN 10S 2

GROUP
B
B-B

III

Boron

(tetragonal)

cryst. **

1-805

C.S.

0-015

2/m (C 2 )

Regular icosahedra of boron atoms 58/JACS/X/2 (**) Main Vol. p. 17 J. L. Hoard, R. E. Hughes and D. E. Sands, 58/JACS/80/4507

BBr8
52m (D sh )
(planar)

Boron tribromide
58/JCP/I & R/l Main Vol. p. 17 T. Wentnik, Jr., and V. H. Tiensuu, 58/JCP/28/826

BClj
B-Gl

Boron

trichloride

(at

165c)
Atoji

cryst. **

1-75

(a

0-02)

C.S. 6 (C 3h ) 0-14

M.S. 5 (C 8ft ) (planar)

M.

57/JCP/X/4 (**) Main Vol. p. 17 and W. N. Lipscomb, 57/JCP/27/195

BF
B-F
o

SHORT-LIFE SPECIES

1-265,

57/JCP/UV/l

Main

Vol. p.

18

(Coo,)

R. Onaka, 57/JCP/27/374

[BFs Op-

in
"//

BaBOF8
a Z." a>

powder

'\1

a1

,B

a*
b

/V
C.S.

= = =

1-43 l-43 4 1.43

110

15

57/AC/X/6

(*)

(C.)

M.S. 3m (C 8 ,)
D.

M.

Chackraburtty, 57/AC/10/199

[BH8 N2 ]+

in

HaN
\a

(NHS ) 2 BH2 C1

CRYST. **

a b

=
=

1-57

(o-

BHt

1-60 (a

= =

0-04) 0-04)

<

Z*

106

HjN
C.S.

(C.)

0135
C. Z.

Nordman and
*s 8

a R. Peters, 59/JACS/81/3551 M

59/JACS/X/2

[BH4 ]*3m (r)

in Liquid

NH

58/JCP/R/l Main Vol. p. 18 A. R. Emery and R. C. Taylor, 58/JCP/28/1029

Bs Br3 S,

Group

III

M 9s
powder
*

BH N
6

Ammonia-borine
B-N
along the

H3N-BH3
4mm

1-56

(a
is

005)

Orientational disorder or rotation

indicated by the 4-fold symmetry axis

B-N bond

axis.

C.S.

(C. v )

See also

56/JACS/X/l () 56/JACS/X/2

E.

W.

E. L. Lippert and

Hughes, 56/JACS/78/502 W. N. Lipscomb, 56/JACS/78/503

Bg Cl<
CI

Tetrachlorodiborine

(at

163c)
/.a 1 * 2 /_a l b /_a*b

cryst. **

a
f
6

\2
B-

a
b

B
a1 \
CI

= =

1-73 1-75

(a
(0-

= =

0-02) 0-05)

/
CI

= = =

120-5
120-5

(ex

119-0

(a (a

= = =

1-3) 1-1) 1-1)

C.S

(Q)

M.S. 2/m (C 2Jk ) (planar)

0-073

M.

Atoji,

19 Main Vol. p. 57/JCP/X/5 (**) P.J. Wheatley and W. N. Lipscomb, 57/JCP/27/196

B2 F4

Tetrafluorodiborine (at 120c)

cryst. **

\B / / \F F
C.S. T (Ct )

B-B Z.FBF

= =

1-67

0-04
[Calculations by

[115]

B-F Z.BBF

= =

1-32

0-03 [av.]

[122-5]

H.M.P.]

M.S. 2/mm (D 2A ) (planar molecule)


squares refined)
Cf.
,

011

(least

58/JCP/X/l (**)

B 2C1 4 Main

Vol. p.

19

L. Trefonas and

W. N.

Lipscomb, 58/JCP/28/54

BjBrs Ss
Br

BBB-Tribromoboron sulphide

cryst. **

<,

S'

'X
\
B.

a
b

= =

1-85
1-93

/.a^ 2

,/

l_a*a* /_ a

= = n =

138 102 129

>B^
Br

-s-^^^
>

Br

C.S. 1 (C x ) 0-21

M.S. 3/n (C 3h )

58/OS/X/6

(**)

Z. V. Zvonkova, 58/Krystallografiyal3/564

MIOs

Group

III

B.H,
CRYST. **

Tetraborane

a1
b

1-836

(a

= 1-845 = 1-712 = 0-005)

d
e

{a

= = = =

1-10 (mean) 1-16 (mean)


1-37

(mean)

0-03)

C.S.

(Cj)

M.S.

mm

(C 2s )
E. B. Moore, R. E. Dickerson and

0-090

57/JCP/X/7 (**) Main Vol. p. 21 W. N. Lipscomb, 57/JCP/27/209

B6 H U

Pentaborane (unstable)

CRYST. **

,i

1-73

1-70

41

6a

g
1-87
(o-

= = =

1-10 (mean)
1-22

(mean)

0-19)

H w'

C.S. 1 (Cj) 0-106

M.S.

(G)
E. B. Moore, R. E. Dickerson and

57/JCP/X/7 (**) Main Vol. p. 23 W. N. Lipscomb, 57/JCP/27/209

BeH!

Hexaborane-10

CRYST. **

a1 a2
a3
bl

= =

1-596

(o-

1-737 1-794
1-35
1-31

(a (a
(o-

= 0-012) = 0-010) = 0-009)

a*
aB

= =

1-740
1-753

(a
(o(0-

a*
*6

=1-795

= 0-014) = 0-009) = 0-010)

b*
b3

1-48
1-32

A*
C.S. m 0-099

= 0-04) = 0-04) (a = 0-05) = 0-06),


(a
(<r

=
= =

1-28,

i=
67 A8

118
1-14 1-25

= 0-05) = 0-04) = 0-06) (a = 0-06)


(o(o(or

(Q

M.S.

(C)

but

is

approximately pentagonal pyramidal

58/JCP/X/2

(**)

F. L. Hirshfeld,

K.

Eriks,

R. E. Dickerson, E. L. Lippert, Jr., and

W. N. Lipscomb,

58/JCP/28/56

B H15
B.CL

Group

III

Mils
CRYST. **

Octaboron octachloride

B-B
B-Gl

= =

1-78, 1-79, 1-83, 2-06

(a
(o-

1-70

= =

0-0371 0-027)

The B-B

distances fall into four groups, the averages in

which are given above.

= A

two-fold axis of

symmetry perpendicular

to the

plane of the paper.

^ =
-*

four-fold axis of rotation inversion in the plane

of the paper.

= A

two-fold axis of symmetry in the plane of the paper.

G.S.

triangular faces) can be formed by extending one side of each of two tetrahedra and then bringing these tetrahedra together, their extended sides at right angles to each other. It has 4m (D 2ll ) symmetry within the limits of measurement. The chlorine atom system shows slight departures from this symmetry, possibly due to packing forces. 59/JCP/X/l, 59/JCP/X/2 (**) 017 M. Atoji and W. N. Lipscomb, 59/JCP/31/601 R. A. Jacobson and W. N. Lipscomb, 59/JCP/31/605

M.S. 4m (D 2d ) 1 (C ) t The dodecahedron of boron atoms (eight vertices,

B9 HU

Enneaborane-15

CRYST. **

al a*

a a*

= = =a = = a> = =a =
=
a*
a3

1-86 1-80 1-76


1-95 1-75
(o-

a io

= a is = au =
(C.)

a 11 a 12
fl

i4

a ie a 17

= = = = =

1-82 1-77

b
c
(o-

84 i. 76
i.

= =

1-15 (av.) 1-36 (av.)

0-105)

1-78

0-023)

C.S.

(Cj)

M.S.

0155
R. E. Dickerson, P. J. Wheatley and

W. N.

57/JCP/X/6 (**) Lipscomb, 57/JCP/27/200

M12s
B,H,

Group

III

B10H14
CRYST. **

Decaborane-14
H

Note.This diagram is different from that in the Main Volume, p. 23, which corresponds to m (C) symmetry, not 2 (C ). For the earlier interatomic distance values, the distinction 2 was not important, but for the refined ones it is.
a2

a3

a*

= = =

1-77

a'
a8

1-76

1-80
1-78

a*
a 10
41

1-80

(a

= = = = =

1-78 1-77
1-72
1-71

c1

c*
c 3

c* c*

2-01

= = = = =

1-35 1-22

c
c
1

1-25 1-39

e8
<;

1-50

(o-

= = = = =

143
1-16

1-28
1-27

0-09)

C.S. 2 (C 2 ) 0-20

0016) M.S. 2 (C 2 )
E. B. Moore, Jr., R. E. Dickerson and

W. N.

57/JCP/X/7 (**) Lipscomb, 57/JCP/27/209

Boron compounds
B 2 C1 4,C 8H 4
)

in Section

B
see

B(OCH 3 3 BrC 6H 4 -B(OH) 2

Boron tetrachloride-ethylene addition compound Trimethyl borate, (B-O) />-Bromophenylboronic acid, (B-O)

i
see

C 2H 4B 2 C1 4 C aH,BO, C 6 HBBr0 2

AIBrgH.S

Aluminium bromide-Hydrogen sulphide


Br
Al-Br
2-34 Al-S Tetrahedral arrangement around Al

CRYST. **
2-40

\SAl /Br / \Br H


R
C.S. 3m 0-15

(C)

M.S.

(skeletal

symmetry) 3m (C 3v )

A
A1F
Al-F

56/OS/X/9

(*)

Weiss, R. Plass and A. Weiss, 56/. anorg. Chem./283/390

= =

SHORT-LIFE SPECIES
1-6547
1"65
4

(r e )

0-002

(r e )

(I)

(II)

57/OS/UV/7 56/TFS/UV/l

(Co.)
(I) S.

(II)

M. Naude and T.J. Hugo, 57 /Canad. J. Phys./35/6i R. F. Barrow, J. W. C.Johns and F.J. Smith, 56/TFS/52/913

LaDs O,
[AlH12 Oe ]s +
Al-O
C.S.

Group
in

IIIa

M13s

monomethylammonium aluminium sulphate


[CH.-NH,] [A1(H 2 0) 6 ] [S04 2 ,6H 2
]

cryst.

1-89 (errors uncertain)

M.S.

Probably 3 (C8 ) The oxygen atoms in [Al(OH 2 ) g ] s+ form an almost regular octahedron around the aluminium: the shorter 0--0 distance is 2-66 A, the longer is 2-67 A.

0-127

57/OS/X/0-9
Y. Okaya,

M.

S.

Ahmed, R. Pepinsky and

Vand, 57/.

AW.rf./109/367

A1S
Al-S

SHORT-LIFE SPECIES

2-029

(r e )

59/OS/UV/2
C. N.

McKinney and K. K.

Innes, 59/J. Mol. Spect./3/235

GROUP
YBr,
Y-Br

IIIa

Yttrium bromide

2-63

0-03
P. A. Akishin,

59/OS/E/6

V. A. Naumov and V. M.

Tatevskii, 59IKrystaUografij>a/4t/l94

YC1,
Y-Cl

Yttrium chloride

247

0-02
P. A. Akishin,

59/OS/E/6

V. A.

Naumov and V. M.

Tatevskii, ^jKrystallografiyaj^jX^

YF,

Yttrium fluoride

Y-F

2-04

0-02
P. A. Akishin,

59/OS/E/6

V. A.

Naumov and V. M.

Tatevskii, 59 IKrystallogrqfiyaj4l\94

YI,

Yttrium iodide

Y-I

2-80

0-03
P. A. Akishin,

V. A.

Naumov and V. M.

Tatevskii,

59/OS/E/6 59/Krystallografiya/41194

YO
Y-O

SHORT-LIFE SPECIES

1-790

(r

59/OS/UV/4

[ealc.

D.H.W.]

> (Ccov)

U. Uhler and L. Akerlind, 59/JVatoWtt./46/488

LaD8 Os
La(OD) 8
t

Lanthanum deuteroxide
La-O

POWDER
59/JCP/N/l

O-D

= =

1-00 (ass.)f

0-94

005

Taken from 48/AC/X/8

M. Atoji and D. E. Williams, 59/JCP/31/329 W. H. Zachariasen, 48/AC/1/265

Lanthanum compounds in Section B


LaCj La 2C s

Lanthanum Lanthanum

dicarbide
sesquicarbide

see
see

C 2La C 3La,

M14s

Group

IIIa

NpF,

N PF

Neptunium hexafluoride
in

Symmetry
Mrv_p Np-F

vapour

=
*

mZm (0 h
i.
1

(octahedral)
'
-

m onn (1-981)

(I) J Malm R n j Octahedral symmetry established


'

Weinstock and

(j)
-

55/JCP/I/8

H, Claassen, 55/JCP/23/2192
(II)

58/OS/E/3

(II)

J.

V. Schomaker, M. Kimura and B. Weinstock, quoted by B. Weinstock and G. Malm, " Proceedings of the second U.N. international conference on the peaceful uses of atomic energy," Geneva, 58/28/125

a_Pu

a-Plutonium (monoclinic)
(m

?f m 01 A table
PuFe

powder
57/JCP/X/2

3-' 2
is

(err r

U " Certain)

Main

distances

given.

Vol. p.

M 27

W. H.

Zachariasen and F. Ellinger, 57/JCP/27/811

Plutonium hexafluoride
in vapour:

Symmetry

rr&m (0 h ) (octahedral)
(la)

(I a)

P,, Fu-t

M (Wtt (1-969)

u a ^^ r. Octahedral symmetry established


'

(lb)

N.J. Hawkins, H. C. Mattraw and Ial B- Weinstock and J '

W. W.
-

H H
-

55/JCP/I/7, (lb) 55/JCP/I/8 Sabol, 55/JCP/23/2191 Claassen, 55/JGP/23/2 192


(II)

58/OS/E/3

(II)

V. Schomaker, M. Kimura and B. Weinstock, quoted by B. Weinstock and J. G. Malm, " Proceedings of the second U.N. international conference on the peaceful uses of atomic energy," Geneva, 58/28/125

Thorium compound
Th(C 6H 7
2) 4

in Section

B
see

Acetylacetonatothorium, (Th-O)

C 20H 28 O gTh

UFe
U-F

Uranium hexafluoride

(1-994)

Octahedral symmetry established

m3m (0 h )
J.

in/o<5/T7 58/OS/E/3

V. Schomaker, M. Kimura and B. Weinstock, quoted by B. Weinstock and G. Malm, " Proceedings of the second U.N. international conference on the peaceful uses of atomic energy," Geneva, 59/28/125

UO
3

Triuranium octaoxide
2-18, 2-07, 2-21, 2-17, 2-42
)

U-O = 2-07, C.S2(C 2


Two

powder

M.S.

2(C)

of the uranium atoms in the unit cell are surrounded by a distorted octahedron of six oxygen atoms. The other four are surrounded by seven oxygen atoms.

58/AC/N/2(*)

A. F. Andresen, 58/ AC/11/6 12

Uranium compounds
tt

in Section

B
see

UC UC 2
<

u 2p -'8
)

[U0 2 (CH 3 -C0 2

]-

Uranium monocarbide Uranium dicarbide TT Uranium sesquicarbide in Sodium uranyl acetate

, see
see

p ,t LinU C \1
Ul-

qu

; [C

HQ

GaIs

Group

IIIb

M 15s

GROUP
GaBr
Ga-Br

IIIb

Gallium (i) bromide

2-3525

0-0001

(r e )

58/PR/M/l
A. H. Barrett and

(Coo.)

M. Mandel, 58/PR/109/1572

GaCl
Ga-Cl

Gallium(i) chloride

2-2017

0-0001

58/PR/M/l
A. H. Barrett and

Main

Vol. p.

M 29

(Coo,)

M. Mandel, 58/PR/109/1572
cryst. *

[GaCl,] 2 Ga-Cl

in Gallium(n) chloride
M.S. 43m (Ta )

2-19

C.S. 2 (C 2 ) 0-171

57/OS/X/5
G. Garton and H. M. Powell, 57/J.

(*)

Inorg. Nucl. Chem./4/84:

GaF
Ga-F a-F

Gallium (i) fluoride

lv 1-775,

57/OS/UV/2
Values for higher
states also given

R. F. Barrow, P. G. Dodsworth and P. B. Zeeman, 57 /Proc. Phys. &C./70A/34

GaF3
Ga-F

Gallium (m) fluoride

1-88

0-02
(I) P.

(I)

59/OS/E/6

A. Akishin, V. A.

Naumov and

V.

M.

Tatevskii, 59/KrystaUografiya/4/194

Ga-F

CRYST. *
1-89

001

C.S. 3 (C 3i )

(M0)

0-11,

(MM)

M.S. 3 (C)
0-17
(II)

59/OS/X/ll

(*)

(II) F.

M.

Brewer, G. Garton and D. U. L. Goodgame, 59/J. Inorg. Much Chem./9/56

GaH
Ga-H

Gallium (i) hydride

short-life species 59/OS/UV/l


H. Neuhaus, 59/Arkiv Fys./l4/55l

1-67 (r e )

Gal
Ga-I

Gallium(i) iodide

2-5747

0-0001

58/PR/M/l
A. H. Barrett and

oo (Coo.)

M. Mandel, 58/PR/109/1572

Gal3
Ga-I

Gallium (hi) iodide

2-44

0-03
P.

59/OS/E/6
A. Akishin, V. A.

Main

Vol. p.

M 29

Naumov and V. M.

Tatevskii, 59 1 Krystallogrqfvya/4ll94r

M 16s
Ga2 Br6
Br o

Group

IIIb

Ga2Br,

Gallium (m) bromide dimer

y\ ^Ga
Br

Br

Br

Br*f

\ /

Ga-"
'"Br

2-25

2-35

P. A. Akishin,

29 Main Vol. p. 59/OS/E/6 V. A. Naumov and V. M. Tatevskii, 59/'KrystallografiyajAl194

GajjClg

Gallium (m) chloride dimer


see

For diagram

GajBrg

2-09

d c 59/OS/E/6

2-29

Main

Vol. p.

M 29

P. A. Akishin,

V. A.

Naumov and V. M.

Tatevskii, b<Z\KrystaUogmfiya\A.\VM

InBr
In-Br

Indium (i) bromide

2-5432

0-0001

(r e )

58/PR/M/l
A. H. Barrett and

Main

Vol. p.

M 30

InCl

(C=o)

M. Mandel, 58/PR/109/1572

Indium (i) chloride

In-Cl

2-4011

0-0001

(r e )

58/PR/M/l

Main

Vol. p.

M 30

(Coo,)

A H. Barrett and M. Mandel, 58/PR/109/1572


SHORT-LIFE SPECIES
(r e )

InH
In-H

1-8454

58/OS/UV/l

Main

Vol. p.

M 30

(Coov)

H. Neuhaus, 58/. PA>v./152/402

Inl
In-I

Indium(i) iodide

2-7539

0-0009

(r e )

58/PR/M/l
A. H. Barrett and

Main

Vol. p.

M 30

(Coo.)

M. Mandel,

58/PR/109/1572

Indium compound in Section B


(CH,) 3In
Trimethylindium
see

C 3H 8 In

TIBr
qo
(Co,,,)

Thallium (i) bromide


Main Vol. p. 31 58/PR/M/l supersedes 55/PR/M/6 A. H. Barrett and M. Mandel, 58/PR/109/1572
in TlBrs ,4H2
cryst. *

TIBr,
Tl-Br
C.S.

=
m

2-46
(C,)

M.S. 5m (D 3h ) (planar)

56/OS/X/2

(*)

Z. V. Zvonkova, 56/^iur. fiz. Khim.130/340 (English summary, Supp. No. 2, p. 5)

SiClH9
T1C1
Tl-Cl

Group IV
Thallium (i) chloride

M17s

= =

2-452 (r e ) 2-4848 0-0001

56/DA/I/l
(r e )

57/PR/M/l

Main

Vol. p.

M 31

(Coo.)

R. R. Kadesch, 56/DA/16/1155 A. M. Barrett and M. Mandel, 58/PR/109/1572

T1C1 3
Tl-Cl
C.S.

in T1C13 ,4H2

CRYST. *

=
m

2-33
(C.)

M.S. 8m (D 3h ) (planar)

56/OS/X/2
Z. V. Zvonkova, 56/Zhur.ftz. Am./30/340 (English summary, Supp. No. 2, p. 5)

TIF
(Co.)

Thallium(i) fluoride
58/PR/M/l supersedes 55/PR/M/6 Main Vol. p. 31 A. H. Barrett and M. Mandel, 58/PR/109/1572

Til
Tl-I

Thallium (i) iodide

2-8136

0-0003

(r e )

57/OS/M/2
58/PR/M/l

2-8135
(Coo,)

0-0001

Main

Vol. p.

M 32

H. Happ, 57/. Phys./U7/567 A. H. Barrett and M. Mandel, 58/PR/109/1572

GROUP
SiBrH8
Si-H
1-481

IV

Bromosilane
Si-Br 2-210

^HSiBr
108-5

3m

(Cge)

C.

Newman, J. K. O'Loane,

S.

Main Vol. p. 56/JCP/I + M/l 32 R. Polo and M. K. Wilson, 56/JCP/25/855

SiClH,
SiH 3 Cl
Si-H
1-476

Chlorosilane
Si-Cl 2-049 Si-Cl 2-048
C.

ZHSiCl
109-0

SiD 3 Cl
Si-D
1-482

/.DSiCl
108-4

3m <C)

Newman, J. K. O'Loane,

S.

Main Vol. p. 33 56/JCP/I + M/l R. Polo and M. K. Wilson, 56/JCP/25/855

M18s
SiFHs
SiH 3F
Si-H 1474
SiD aF
Si-D
1-473

Group IV
Fluorosilane
Si-F
1-594

SiFH,

/FSiH
108-7

Si-F
1-593

^FSiD
108-6

3m (C 3 )
C.

Newman, J. K. O'Loane,

S.

56/JCP/I R. Polo and

M/l

M. K.

Main Vol. p. 34 Wilson, 56/JCP/25/855

SiF2

Difluorosilane
Si-F
0-007
1-5767

SiH 2F 2 Si-H
1-471

,/FSiF

ZHSiH
0-1
112

0-001

107-9

0-5

SiD 2 F 2 Si-D
1-469

Si-F
0-010
1-5764
0-001

,/FSiF
107-95

/DSiD

0-15

113-2

0-8

mm

(C 2c )

57/JCP/M/7
V.

W.

Laurie, 57/JCP/26/1359

SiH
Si-H =
1-521
(r e )

SHORT-LIFE SPECIES

Main Vol. p. 34 A. E. Douglas, 57 /Canad. J. Phys.j35p\


57/OS/UV/8

SiHs I
Si-H
1-48

Iodosilane
0-01
(ass.)

Si-I 2-435

/HSiH

0-001

109-9

0-4

3m (C 3e )

57/TFS/I/l Main Vol. p. 34 R. N. Dixon and N. Sheppard, 57/TFS/53/282

Si 2 Cl 8
CI 3 Si-SiCl 3 Si-Gl
Si-Si 2-29 4

Hexachlorodisilane
ZSiSiCl
/.ClSiCl
< A/ si-ci> 0-06 001
2

201 4
3"

0-01

0-05

109-6

r
58/JCP/E/3

Barrier to rotation also given

Main

Vol. p.

M 36

{D 3i )
Y. Morino and E. Hirota, 58/JCP/28/185

si 2

a,o
Si-O

Hexachlorodisiloxane
ZSiOSi
ZClSiCl
109-5

(SiCI 3 ) 2

Si-Cl
2-02

0-02

1-64

0-05

130

(ass.)

mm
Si 2

(C 2v )

57/BCSJ/E/l supersedes 50/JCP/E/6

M.

Vol. p. 36 Yokoi, 57/BCSJ/30/100

Main

Disilane
Si-Si 2-32

H,Si-SiH 3 Si-H
1-480

ZSiSiH

/.HSiH

0-008
(staggered)

0-03

109-7

0-2

3m (D 3d)

G.

W.

Main Vol. p. 36 57/JCP/I/3 Bethke and M. K. Wilson, 57/JCP/26/1107

Si 3 HN

Group IV
Disilyl ether

M 19s
= =

Si*H6
(SiH 3 ) 2

Si-H Si-O
,/SiOSi

= = =

0-004 0-002 144-1 1


1480
1-633

<A' 2si-H>* <A' 2si-o>*


spectrum

0-090
0-041

0-004
0-003

(I)

62/OS/E/l
if

The

far infrared absorption

Si-O

is

consistent with a value of about 150 for

/ SiOSi:

1-629 A, /.SiOSi == 148.


(II)

60/JCP/I/l, (III) 60/JCP/I/2


is

The change

in the

Raman
is

shows that the molecule

spectrum of the liquid material when ls O bent: ^SiOSi is estimated to be <160.

substituted

by

ls

mm ( c2v)
(I)

(IV) 59/OS/R/6

(II)

58/OS/I + R/3 O. Bastiansen, V. C. Ewing and M. Traetteberg, personal comm., 1962 W. R. Thorson and I. Nakagawa, 60/JGP/33/994
See also (V) 58/OS/I/2, (VI)

(III) J.

R. Aronson, R. C. Lord and D.

W.

Robinson, 60/JCP/33/1004

(IV) D. C.

(V) D. C.

(VI) R. C.

McKean, R. Taylor and L. A. Woodward, 59/Proc. Chem. Soc/321 McKean, 58/Spectrochim. Acta/13/38 Lord, D. W. Mayo, H. E. Opitz and J. S. Peake, 58/Spectrochim. Acta/121147

Si 2

HS
6

Disilyl sulphide

S(SiH 3 ) 2
Consistent with

Si-H

Si-S

/.SiSSi 100

Molecular symmetry in

solid:

mm
to

(C 2 )

The

SiSSi skeleton

is

shown

(I) 58/JCP/I + R/2 H. R. Linton and E. R. Nixon, 58/JCP/29/921 be non-linear, from I.R. and Raman selection rules.

(I)

mm

(C iv )
(II)

(II)

59/TFS/I/l

E. A. V. Ebsworth, R. Taylor and L. A.

Woodward, 59/TFS/55/2 1

Si 2

H Se
6

Disilyl selenide
Se

H 3Si
"" (C 2V )

/ \SiHj

The

SiSeSi skeleton

is

shown

to be non-linear,

from I.R. and

Raman

selection rules.

59/TFS/I/l
E. A. V. Ebsworth, R. Taylor

and L. A. Woodward, 59/TFS/55/2 1

Si 8

HN

Trisilylamine
Evidence for planarity of the NSi 3 skeleton (from
E. A. V. Ebsworth, J. L. A. Woodward, 58/Spectrochim. Acta/13/202

siH 3 ) s

Raman

selection rules)

3 (C 3 )

58/OS/R/l Main Vol. p. 36 R. Hall, M.J. Mackillop, D. C. McKean, N. Sheppard and

'

M20s
Silicon
CClj-SiClg
(Cl3Si)

Group IVa

TiCl,

compounds

in Section

B
see

Trichloromethyltrichlorosilane, (Si-CI)

CCl

fl

Si

CH 2 2

CHj-SiBrj

Hexachlorodisilylmethane, (Si-CI) Methyltribromosilane, (Si-Br)


Methyltrifluorosilane, (Si-F)

see

CH 3 SiF 3 CH 3 -SiHF 2 CH 3 -SiH 2 F


Gri .j'SiH g

Methyldifluorosilane, (Si-F) Methylmonofluorosilane, (Si-F)

CH 2 Cl 6 Si a see CH 3 Br 3 Si see CH 3 F 3 Si see CH 4 F 2 Si eCH 3FSi


see

Methylsilane, (Si-H)

CHgSi

n ^2
1-Chloroethyltrichlorosilane, (Si-CI)

CH 3 -CHCl-SiCl 3 CH 2 Cl-CH 2 -SiCl 3


(CH 3
)

2-ChloroethyItrichlorosilane, (Si-CI)
Ethyltrichlorosilane, (Si-CI)

SiBr 2 2

Dimethyldibromosilane, (Si-Br)

n3
Trimethylbromosilane, (Si-Br)
Trimethyliodosilane, (Si-I)

C 2H 4 Cl 4 Si C 2H 4 Cl 4 Si see C 2 H 5 Cl 3 Si see C 2 H Br 2 Si 6
see see see see

(CH 3 3 SiBr (CH 3 )3SiI


)

n4
Tetramethyl
orthosilicate, (Si-O)
see
see

C 3H 8BrSi C 3H 9 ISi

(CH sO) 4 Si

(C 2 H 8 SSi) 8

Tetramethylcyc/odisilthiane, (Si-S)

C 4H 12 4 Si C 4H 12S 2Si 2 C 6H 5 Cl 3 Si see C HgSi 6

c,

C 6 H 6 SiCl 3 C 6 H 5 SiH 3
[(CH3) 3 Si] 2

Phenyltrichlorosilane, (Si-CI)

see

Phenylsilane

Hexamethyldisiloxane, (Si-O)
Hexamethylcyc/otrisilthiane, (Si-S)

see
see

[(CH 3 ) 2 SiS] 3
(C 2

CgH 18OSi 2 CgHjgSgSij

NSi)

Hexamethykyc/otrisilazane, (Si-N)

iwCgHjj^aSig
see

c8
(C 2 H 7 NSi) 4

[(CH 3 ) 2 SiO] 4

Octamethykyc/otetrasiloxane, (Si-O) Octamethykyc/otetrasilazane, (Si-N)

C 8 H 28 N 4 Si 4
see see

C 8H 24

4 Si 4

p ^12
Diphenyldichlorosilane, (Si-CI)
Tetrakis(trimethylsiloxy)silane, (Si-O)

(CH 5 ) 2SiCl 2
Si[OSi(CH3) 3 ] 4

C j 2H j qCI 2 Si C 12H 36 4 Si 5

GROUP
TiCl4
Ti-Cl

IVa

Titanium tetrachloride

2-185

0-01

,/ClTiCl

109-5

56/BCSJ/E/l
Additional information (calculated from spectra) 0-049 <A**n-ci>*

Main

Vol. p.

M 37

{A^ci-ci)*

0-108
S. Shibata,

43m (Ta )

M. Kimura, K. Kimura, M. Aoki and


TiF3
Ti-F

56/BCSJ/29/95

Titanium trifluoride

POWDER
56/AC/X/17
S. Siegel,

1-97

0-02

C.S.

3m (D 3d)
1-916

(The limits of error quoted appear to be a) M.S. 3m (D 3d ) (distorted octahedron)

(*)

56/AC/9/684

[TiFg] 2

in Potassium hexafluorotitanate(iv),

K TiF6
2

powder
Main
Vol. p.

Ti-F

0-020

57/AC/Q./1
J. A. Ibers

M 37

m3m (O h ) symmetry assumed


and C. H. Holm, 57/AC/10/139

[GeF,]-

Group IVb
Titanium dioxide (rutile) 0-004) Two Ti-O =
(TiO a type
ionic lattice)

M 21s
cryst. **
1-988
(o-

TiOg
Four Ti-O

1-944

(a

0-006)

0-076

56/AC/X/4

(**)

W. H.

Main Vol. p. 37 Bauer, 56/AC/9/515

Titanium compound in Section


[TiCl 2 (C B

B
C 10H 10CI 4 OTi 2

B )] 2

Bis(dichlorc^fopentadienyl) titanium oxide, (Ti-O), (Ti-Cl)

ZrCl4
Zr-Cl

Zirconium tetrachloride

2-32

0-01

,/ClZrCl

109-5

?3m (Td )

56/BCSJ/E/l

Main

M. Kimura, K. Kimura, M. Aoki and


[ZrF6 ]2Zr-F

S. Shibata,

Vol. p. 38 56/BCSJ/29/95

in
M.S.

Rb 2 ZrF and

Cs 2 ZrF8

cryst. **

204

C.S. 3m (D 3d ) 0-102

m3m (O h)

(octahedral)

56/OS/X/8
H. Bode and G. Teufer, 56/.

(**)

anorg. Chem./283/l8

[Zr4

H OM ]8+
40

[Zr4 (OH) 8 ,16H2 0]s+

in

ZrOCl 2 ,8H2

and ZrOBr2 ,8H2

cryst.

Zr-O

2-24

(errors uncertain)

The

consists of a complex in which four Zr atoms are at the corners of a slightly and are linked along each edge of the square by two OH groups one above and one below the plane of the square; four water molecules are bound to each Zr atom in such a manner that the arrangement of the eight oxygens about each Zr is a distorted antiprism.

zirconyl

group

distorted square

C.S.

(Cj)

= =

ZrOCl 2,8H 2
0-256(001) 0-291(010)

ZrOBr 2 ,8H 2
0-376 0-316

56/AC/X/2
A. Clearfield and P. A. Vaughan, 56/AC/9/555

[HfF8
Hf-F

2]

in
M.S.

Rb 2 HfF6 and

Cs 2 HfF6

cryst.**

C.S. 0-102

204 3m (D 3d)

m3m

(O h ) (octahedral)

56/OS/X/8

(**)

H. Bode and G. Teufer, 56/.

anorg. Chem./2S3/18

GROUP
[GeFjsGe-F

IVb
cryst.
(I) 57/OS/X/3 Khodashova, 57 /Krystalbgrafya/2/609

in [Co(H 2 0) 6 ] [GeF6 ]
1-74
(error uncertain)

(I)

T.

S.

M 22s
in

Group IVb

GeQ 2
cryst. **

Ge-F
C.S.

(NH4) 2 GeF6

(cubic form)

1-72

0-01

m3m (O h)

M.S. m3m (O h ) (octahedral)


(II)
(II) B.

58/OS/Es/l (**)

Main

Vol. p.

M 39
*

K. Vainshtein and R. N. Kurdumova, 58/ Krystallografiyal3/29

Ge0 2
Four

Germanium dioxide

powder

Ge-O
0-103

1-87

(o-

0-02)

Two Ge-O
(TiO, type
ionic lattice)

1-91

(a

003)

56/AC/X/4

(*)

W. H.

Bauer, 56/AC/9/515

[GeH6 Og
Ge-O

2
]

[error uncertain)

in Fe[Ge(OH) 6 ]
M.S. Distorted octahedron
0-16

cryst.

C.S. 4 (S t ) 0-14, R(0kl) R(kh0)

= 1-96 =

56/OS/X/9

H. Strung and^M.

Giglio, 59/JVafcraiiM./46/489

Germanium compound

in Section

B
see

CH 3 -GeH 3

Methylgermane, (Ge-H)

CH fie

SnCl4
Sn-Cl
2-31

Stannic chloride
0-01
5

C1-- -CI 0-03 3-77

ZlClSnCl
109-5

43m (Td )

(established)

2 < A* sn-cl>* 008 Main Vol. 59/JCP/E/2

p.

M 41

R. L. Livingston and C. N. R. Rao, 59/JCF/30/339

[SnCl 6 ] 2 -

in Benzaldiminium stannichloride

cryst.

ci
2

C|

|<

"~~"--

C 3 Cl

e1

2-42

2-50

c*

2-54

5n

(errors uncertain)

CI"*"*

""*ci

CI

C.S. I (C( ) for the unit [C 6 6 -CH 2 V[SnCl 6 ] 59/OS/X/0-1 0-225 0-252, R(0kl) R(hk0) 0-192, R(h0l) C. Kung-Du, L. Chao-Fa and T. You-chi, 59/ Acta Chim. Sin./25/72
1! :

NH
=

SnH4
Compound
studied:

Stannane

SnHD 8
Sn-H
equal to

1-701

0-001

Sn-H was assumed 43m (Td ) (ass.)

Sn-D
G. R. Wilkinson and

56/JCP/I/6

M. K.

Wilson, 56/JCP/25/784

NCIO,

Group V
Stannic oxide

M23s
CRYST, **

Sn02
Four Sn-O

2-052

(or

0-005)

Two Sn-O
(TiO a type
ionic lattice)

2-056

(a

0-007)

0055

56/AC/X/4

(**)

W. H.

Bauer, 56/AC/9/515

PbH8N

S2

Pb(NS) 2 NH8
a

cryst. *
/_ab

(NH 3 )

Pb

by

S
Ci
|

b
c c
<

1
2

S^
C
S
1

\
=

NH 3)

c3

= = = = =

2-75 2-27
1-70 1-60
1-72

/V
/_bc l

/.c 2 c 3

= = = =

78

H4
115 103

Pb

The

position of the ammino-nitrogen has not been deterat the fourth co-ordination

mined with certainty; it may be position around the lead atom.

(C

R(0kl)

0-145

R(hk0)

0-207
J.

58/OS/X/8

(*)

Webs and D. Neubauer,

58/. JVa<ui/oraA./13,i/459

Lead compounds in Section B


Pb[SC(NH 2) 2] 2 Cl 2 Pb(GH 3 ) 4 Pb(NH 2 ) 2CS(CH 3C0 2) 2
Bisthiourealead(n) chloride, (Pb-Cl), (Pb-S) Tetramethyl-lead Mono(thiourea)lead(n) acetate
see

C 2H 8 Cl 2N 4PbS 2
see

wC 5H 10N 2O 4 PbS

C 4 H 12Pb

GROUP V
NBrO
N-O
Nitrosyl bromide
1-15

0-06

N-Br

2-14

0-06

ZONBr

114

(C.)

43 Main Vol. p. 56/JCP/M/4 T. L. Weatherly and Q.. Williams, 56/JCP/25/717

NC10 2
C1-N0 2
N-Cl
1-840
1-83

Nitryl chloride

N-O

^ONO

0-001

0002

1-202
1-21

130-6 129-5

0-2

(I)

(II)

58/JCS/M/l 59/JCP/M/7

Required symmetry:

mm

(C Sv ) (planar)
(I)

Main
D.J. Millen and K. M. Sinnott, 58/JCS/350

Vol. p.

M 43

(II) L.

Clayton, Q,. Williams and T. L. Weatherly, 59/JCP/30/1328

M24s

Group V

NHO
SHORT-LIFE SPECIES

NHO
N

/ \O H

AW
J

Electronic state

N-H
1-036

N-O
1-241!
1-211.

Z.HNO
116-2 B

Similar results were obtained for

X A' (ground state) DNO

1-062.

108-5 8

58/OS/UV/3
F.

W.

Dalby, 58/Cwwrf. J. PA)*./36/1336

NHO,
COH'
b
K

Nitric acid

1-203

(ass.)

1-44

0-96

(ass.)

/_aa 137-8

/_cb

90

(ass.)

(C)

Planar structure confirmed


J.

56/OS/M/l Main Vol. p. 45 D. Millen and J. R. Morton, 56/Chem. and Ind. /954

NH

SHORT-LIFE SPECIES

Electronic state

N-H
0-98
1-024

ZHNH

0-01

A'A^,, X*B, (ground

180
103 20'
(I)

state)

0-005

Poo)
(I)

30'

59/OS/UV/8

K. Dressier and D. A. Ramsay, 59/PM.

Compound

studied :

ND 2
N-D
1-025
(I)

Trans.] A, 251/553

(II)

103-3 /DND (II) 57/OS/UV/4 K. Dressier and D. A. Ramsay, 59/Phil. Trans./A, 251/553 K. Dressier and D. A. Ramsay, 57 /Spectrochim. Acta/101231

[NH,]H---H
whence
1-63

in Potassamide

003

56/TFS/Q/l
57/OS/I/l

Z.HNH N-H

104
1-03

R. Freeman and R. E. Richards, 56/TFS/52/802 S. F. Mason, 57/J. Phys. CAn./61/384

NH

N-H Z.HNH
3m (C Sr)

NH 2D
1-01

Ammonia NHD 2
4

(re)

1-01

107- x Isotopiic averages

107- 2

4 fre)

(I)

N-H.D N-H,D
Z. e

HNH,DND

Z.OHNH.DCD
3m (C)

= = = =

NH 3
1-0124
(r e )
)

57/JCP/I/l

ND S
10108
1-0155 106-70

(av.)

1-0116

1-0173 (r 106-67

107-78

107-59

1-0164 106-69 106-68


(II)

Main
(I)

Vol. p.

57/OS/I/2 45

G. D. Palik and

(II)

W.

57/JCP/26/1093 S. Benedict and E. K. Plyler, 57 /Canad. J. PA^./35/1235


.

E. E. Bell,

[N,l+

Group V
in
0-98
0-07 in 0-04 in 0-02 in 1-02

M 25s
and in

[NHJ+
N-H
0-95

NH

C1

(at

20 c)

NH F
4

cryst. **
(I) 33/OS/Es/l 56/OS/Es/l (*) (III) 59/OS/Es/l (**)

=
=

NH 4C1 NH 4 C1 NH 4C1
statistical distribution in

(II)

M.S. 43m (Td ) with

a space group of eightfold multiplicity


(IV) 58/JCP/Q./2

N-H N-H

= = =

1-032
1-041

0-004 in 0-017 in
0-03) in

NH 4 C1 NH 4F NH 4C1

(powder)

Corrected for zero-point motion


(0-94

Main
(I)

(V) 59/OS/X/3 Vol. p. 45

(II)

W. G. Laschkarew and I. D. Usyskin, 33/. Phys./S5/618 M. M. Stasova and B. K. Vainshtein. 56/Trudy Inst. Krist. Akad. Nauk SSSRI12/18

(*)

(III) S.

Kuwabara, 59/J. Phvs. Soc. Ja/>an/14/1205 (IV) J. A. Ibers and D. P. Stevenson, 58/JCP/28/929 (V) T. Watanabe and Y. Yamada (personal communication), quoted by
59/J. Phys. Soc. Jopan/14/1205

S.

Kuwabara,

in

NH H P0
4
2

cryst. **

N-H

1-004

C.S. 4

M.S. 43m {Ta )

(VI) 58/AC/N/l (+*) Main Vol. p. 45 (VI) L. Tenzer, B. C. Frazer and R. Pepinsky, 58/AC/11/505

[NO]+
56/OS/UV/l supersedes 55/OS/UV/2
a)

SHORT-LIFE SPECIES

Main

Vol. p.

M 46

(C^)
E. Miescher, 56/Helv. Phys. ^cta/29/135

NO
N-O

Nitric oxide

1-1502

(r e )

(I)56/JCP/I/11

(Coo.)
(I) J.

(II)

46 See also (II) 56/OS/UV/3 Main Vol. p. H. Shaw, 56/J.C.P./24/399 M. Ogawa and M. Shimauchi, 56/Sci. LightjSjUl

NO

Nitrogen dioxide

N-O

1-197

ZONO =
in

134-25

56/JCP/M/2

Main Vol. p. 46 G. R. Bird, 56/JCP/25/1040


cryst. **

[N03 ]~ N-O =

Sodium

nitrate,

NaN03

1-218

0-004

C.S. 32 (0 3 )

M.S. 52m (D 3h )
(I)

R. L.

Sass,

(I) 57/AC/X/0-20 (**) R. Vidale and J. Donohue, 57/AC/10/567

in Lead nitrate

powder

N-O
R

1-268

(c

0-021)

C.S. 3 (C 3 ) 0-039

M.S. 52m

(Z) 3ft )

(planar)
(II)

57/AC/N/l
(II)

W.

47 Main Vol. p. (*) C. Hamilton, 57/AC/10/103

[N2 ]+
re

short-life species
1-118

=
55

56/OS/UV/4
P.

(D h)
G. Wilkinson, ttjCanad. J. Phys./34j250

M26s

Group V
Nitrogen

N,

N-N

1-0976
re

0-0002

(r e )

57/OS/UV/6
see

values for upper electronic states also given,

56/JCP/UV/2

Main

Vol. p.

M 47

55 (Sooa)

P.

P. G. Wilkinson

G. Wilkinson, 57/Astrophys. J./126/1 and N. B. Houk, 56/JCP/24/528

N F4
2

F 2N-NF 2

N-N
1-47 (ass.)

Tetrafluorohydrazine N-F ^FNF


1-37 (ass.)

,/NNF
3)

(108

(Dihedral angle
2 (C 2 )

(104

3)

65

3)

59/JCP/M/17

D. R. Lide, Jr., and D. E. Mann, 59/JCP/31/1129

NH
2

Nitramide

cryst. *

H 2N-NO g
R
C.S. 2 (C 2 ) 0-165

N-N N-O

= =

1-40 1-18

,/ONO

129

0---(H)---N distances 3-04, M.S. 2m (C 2 ) (planar)

3-12, 3-26, 3-50

57/AC/X/10

(*)

C. A. Beevers and A. F. Trotman-Dickenson, 57/AC/10/34

NH
2

4
2

Hydrazine

H 2N-NH

Results consistent with:

N-H
(1-020

N-N

,/NNH

1-025)

(Azimuthal angle 2 (C 2 )

(1-453

0-005)

(112-112-5)

90-95, relative to ^-configuration)

A. Yamaguchi,

I.

Main Vol. p. 48 59/JCP/I/l Ichishima, T. Shimanouchi and S.-I. Mizushima, 59/JCP/31/843

N-H
1-022
2

N-N

,/NNH

0-006

1-449
2

0-004

112-0
2

1-5

<' n-h>* 0-074 0-007

</ n-n>* 0-051 0-005

</ n-h>* 0-103 0-015

Y. Morino, T. Iijima and Y. Murata

60/BCSJ/E/l 60/BCSJ/33/46

[N2

]+

in Hydrazine salt of 5-aminotetrazole

cryst. *

NH 2-NH 3
C.S.
1

N-N

l-43 2

0014
exists

(C t ) M.S. The hydrogen-bonding arrangement in the crystal suggests that the hydrazine molecule
largely in the ionic form.

011

58/AC/X/0-2

(*)

Main

Vol. p.

M 48

J.

H. Bryden, 58/AC/11/31

[N4 H,]*+

in

NHF
2 6

N-H
1050

N-N

0-028

Corrected for zero-point motion


J. A. Ibers

48 Main Vol. p. 58/JCP/Q72 and D. P. Stevenson, 58/JCP/28/929

N,04

Group V
Nitrous oxide

M27s

N NN
2

N-N
t

(r,)f

N-O
0-00022

(r,)f

1-12859

1-18755

0-00030
(I)
(I)

For

definition, see paper.

(C.,)

58/JCP/M/6

C. C. Costain, 58/JGP/29/864
(II)

N-N
1-128-1-130

N-O
1-185-1-188

59/OS/M/5

Recalc. from (III) 47/PR/M/4, (IV) 49/PR/M/12 and (V) 52/OS/M/l Bond lengths are calculated from ground-state rotational constants, and are claimed to approximate to equilibrium values. For method of calculation see original paper.
co
(Q,,,)
(linear)

(III)

Mol. %rt./3/575 D. K. Coles, E. S. Elyash and J. G. Gorman, 47 IVKplfiTS (IV) D. K. Coles and R. H. Hughes, 49/PR/76/178 (V) P. Kisliuk and C. H. Townes, 52/Mt. Bur. Standards Circular/518
(II) L. Pierce, 59/J.

Dinitrogen tetroxide

o
N-O
(1-180)

\NN/ / \o o
mmm
(-2a)

N-N
(1-750)

ZONO
(133-7)

56/JCP/E/2

Main

Vol. p.

M 49

Vibration amplitudes abo recorded

D.

W. Smith and K. Hedberg,

56/JCP/25/1282

Nitrogen compounds elsewhere in Section

A
see

NH 3,BH 3
S 4H 4N 4

Ammonia-borine
in

[Ru(NO)(OH)Cl 4] 2 -

Ammonium

tetrachlorohydroxonitrosoruthenate

see

[RuCl 4 HN0 2 ] 2 ~

BH 6 N

[Ru(NH 3 ) 4 (NO)(OH)]Cl 2

Hydroxotetramminonitrosoruthenium(n) dichloride, (N-O)


see

[RuH 13N 5

2+
2]

Nitrogen compounds in Section B


CCl.-NO,
Trichloronitromethane (chloropicrin), (N-O) Dipotassium salt of methylenebisnitrosohydroxylamine, (N-N)
see

CH 2 (N 2

K) 2

[CH 2N 5 ]- (CNring)

[CH 2N 4
see

24]

in 5-Aminotetrazole hydrazine salt

HCO-NHj

CH 3 NNN

H NCH:NOH
2
2

CO(NH 2

CH 3 -NH 2
)

N-N-C(NH 2 ) 2

H 2CNN

[C(NH 2 2 (NH-NH 2)]C1 [C(NH-NH 2 3 ]C1


)

Formamide, (N-H) Methyl azide, (N-N) Urea, (N-H) Formamidoxime, (N-H), (N-O) Nitroguanidine, (N-N), (N-O) Methylamine, (N-H) Aminoguanidinium chloride, (N-N) Triaminoguanidinium chloride, (N-N) Diazomethane, (N-N)

CH 3NO CH 3N 3 see CH 4N 2 see CH 4 N 2 see CH 4N 4 2 see CH 5 N


see see
see

[CH,N 4 + [CH 9N 6 ]+
]

see

CH 2N 2

M28s
C 2H aN 4 (CN C 2H 4 C1 2N 6 (NHCHO) 2 (CONH 2 2
)

Group V
c2
ring)

j-Tetrazine,

(N-N)

Azobis-.A/'-chlorofonnamidine,

(N-N)
see see see

Diformylhydrazine, (N-N)

Oxamide, (N-H)
Thiuret hydriodide Thioacetamide, (N-H) 5-Amino-2-methylteirazole, (N-N) 3-Hydrazino-5-mercapto-l 2 4-triazole, (N-N) Cuprous chloride-azomethane complex, (N-N) in Methylurea nitrate, (N-O) ira/u-Nitrosomethane dimer, (N-N)
: :

C 2 H 6N 5 (CNring) C 2 H 6N 5 S (CN ring) C 2H 8 N 2) Cu 2 Cl 2 OCNH 2 -NHCH 3


(CH sNO) 2

[C 2 H 4 N 3 S 2 ]I (CN ring) CH 3 -CS-NH 2

C 2H 4N 2O g C 2H 4 N 2O t [C 2 H 4 N 3 S 2 ]+ see C 2 H NS B

see

C 2HCl 2 Cu 2N 2 see C 2 H 8 N 2 see C H N 2 2 6 2

C 3 CI 3N 3 (CNring) C 3H 3N 3 (CNring) [C 3 H 7 N,O a ]Cl


(CH 3 ) 3N,I 2
[(CH 3 ) 3NOH]Cl

Cyanuric chloride
j-Triazine

4-Amino-3-isoxazolidone hydrochloride, (N-O) Trimethylamine-iodine, 1 : 1 compound, (N-I) Trimethylamine oxide hydrochloride, (N-O)

see

see

C 3H,N 2O a C 3H 9 I 2N

see

[(C 3

H 10NO]+

C 4 H 4N 2 (CNring) C 4H 4N 2 4 (CN ring) C 4H S C1N 4 C 4H 8 N C 4H BN0 2


2

Pyrazine
Dialuric acid

5-Diamino-2-chloropyrimidine

Pyrrole

Succinimide, (N-H-'-O)

[Fe(NO) 2 ] 2 [S-CH 2 CH 3 ] 2

N-CO-[CH 2] 2 -CO-NH 2

Succinamide
Roussin's red ethyl ester, (N-Fe)

see

[(CH 3 ) 2 NH](CH 2 -CH 2 )PtCl 2

[NH 2 < [CH 2] 4 >NH2][C1 2 I] 2

/ranj-Dichlorodimethylaminoethyleneplatinum(n) Piperazinium bisdichloroiodide, (N-Cl)


4-Nitropyridine .W-oxide, (N-O) Pyridine-iodine monochloride, 1

C 4H 10Fe 2N 4 O 4 S 2 jC 4 H ]0Cl 2 NPt jC 4H 12 C1 4 I 2Nj


see

C 4 H 8N 2 0,

C 8H s N,ICl
(C 5

NC H 4NO
B

C 5H 4N 2

addition compound, (N-Cl)


see

)NiNo C BH 8N 4 S (CNring)
5

CK/oPentadienyInickel(i) nitrosyl. (N-Ni)

C BH 5 C1IN C B H 6NNiO

[CbHuNjOJO H 2 C<[C 2H 4 2 >NH 2


]

2 : 5-Diamino-4-mercapto-6-methylpyrimidine Glycyl-L-alanine hydrochloride Piperidine hydrochloride

*C 5 H 10N 2O g **C BH 12N]+


see

C 6H 3 CIO(NOH) C 6 H 4 INO C 8H 4N 4 C 8H 5N0 2 C 6H 15N 3 (CNring) C 7H 5NS 2 (CNring) C 8H 4 ClCHNOH C 6 H 3 (OCH 3 )(NO)(OH) C 7 H 8 N 4 2) H 2 (CNring)
[C 7

Ce
3-ChIorobenzoquinone 4-oxime
/-Iodonitrosobenzene,
Pteridine

C 6H 4ClNO a

(N-O)

Nitrobenzene, (N-O)

Acetaldehyde-ammonia,

C gH x BN 3 ,3H gO

eC,H 16N,
C 7H 6 ClNO

C7
2-Mercaptobenzothiazole />-Chlorobenzaldoxime, (N-O) 5-Methoxy-2-nitrosophenol (red form) Theophylline Acetylcholine bromide
see

wC
see

C,H,N0 3
7

H 16 N0

]Br

C 7 H 16N0 2 ] +

H 8N 4

C 8H 10N 4 O 2 ,H 2 O (CNring) Cd[SC(NHCH 2 2 ] 2 (NCS) 2


)

C8
Caffeine

C 8H 10N 4O s
see

Bisethylenethioureacadmium thiocyanate, (Cd-N), (Cd-S)

(CN
(C 4 7 N 2 (C 4H,N 2

ring)
2) 2

Cu

2 ) 2Ni

Copper(n) dimethylglyoxime, (N-O) Nickel dimethylglyoxime, (N-O)

C 8H 12 CdN 6 S 4 C 8H 14 CuN 4 4 see C 8 H 14 N 4Ni0 4


see

[PH]+
(C 4 [C 8

Group V
2 2

M29s
see

H N )Pd H 18NO]Br (CNring)


7

Palladium dimethylglyoximc, (N-O) ^r-Conhydrine hydrobromide

see

C 8H 14N 4 4Pd [C 8 H 18 NO]+


see

c9
GgHgCIN (CNring) C 6H 2 (CH 3 ) 3N0 2
(C 6
2-Chloro- 1 -aza-azulene
Nitromesitylene
Cytidylic acid
C"io
4

CjH^NOj

C 9H 14N 3O gP (CNring)

C 10H 13BrN 2O 4
[C 10
]

(NC 5H 4NO) 2

N) 2

2'-Bipyridine
4'-fra/w-Azopyridine JV-oxide,

see

(N-N)

see

C 10H 8N a C 10H 8 N 4O a

(CNring)

H 16NO 4 (CNring) C 10H 17N 3O s S


CnHjjBrNsjO

5-Bromo-5'-deoxythymidine (form B) Kainic acid monohydrate Glutathione

On
Bromoantipyrine

H 4 2N 2 C 2H B -CO-NH-[CH 2
(C 6
)

C la
a-Phenazine
] 8

C 12H 8 N 2
see

-NH-00-C.H,
JVjV'-Dipropionylhexamethylenediamine n-Dodecanoic acid hydrazide, (N-N)

C 12H 86N 2
[C 12

C 12H 24N 2O a
[C 12

H 28 N]Br
]

Tetra-n-propylammonium bromide

see

H 28N] +

C 13H 9N
[C 13

G 1S
(CNring) (CNring)
Acridine (form III) Glycyl-L-tryptophan dihydrate
L-Leucyl-L-prolylglycine

H 16N 3 3 [C 13 H 22 4 N 3

C 14H 8N 2 4 C 14H 9N0 2

c 14
9 : 10-Dinitroanthracene, (N-O) 9-Nitroanthracene, (N-O) NiO 4 Nickel salicylaldoxime see C x 4 x2 2 /-Azotoluene see C 14 14 2 1 : 2-Dimethyl-l : 2-diphenyldiphosphine disulphide, mew-form, (P-P)

(C 7 H 6 N0 2 ) a Ni (CH 3 -C 6 H 4 N) 2

H N H N

(CH 3 -C 6 H 5 -PS) a
[C 21 [C 21
[C a2

see

C 14H 16 P 2S 8

H 21 N

c 21
2S 2]

(CNring)

in 3

3'-Diethylthiacarbocyanine bromide

H 28 NO] +
2

D-Methadone hydrobromide
Aureomycin hydrochloride
see

H 24 ClN O g]Cl

[C 22

H 24C1N

]+

[PF6 ]-

inNaPF6 ,H2

cryst.

f^ r>F
F

a
b

= =

1-58
1-73

C.S. 2/m (C 2A ) 0-115

M.S. 4/m (C 4A )

56/AC/X/15 (*) Main Vol. p. 56 H. Bode and G. Teufer, 56/AC/9/825

[PH]+
2rr

SHORT- LIFE SPECIES

(ground) state

P-H

1-425!

(r e )

> (Coo^)

57/OS/UV/9
N. A. Narasimham, 57 /Canad. J. PhysJ35/901

M30s
[PHOa ]*P-O = 1-51
R =
in
0-05

Group V

[PHOs p2

MgHP0 ,6H
3

CRYST. *
to

(The
C.S. 3 (C 3 ) (tetrahedral) 0-163

limits of error

quoted appear M.S. 3m (C 3 )

be

cr)

56/AC/X/18 (*) D. E. C. Corbridge, 56/AC/9/991

[PHOJ2Two P-O = Two P-O =


C.S. 2 (C 2 )
1-53

in

CaHP04 ,2H

CRYST.

0-03

1-54

M.S. 43m (Td ) (tetrahedral)

56/AC/X/3

Main Vol. p. 56 (*) C. A. Beevers, 58/AC/11/273


CRYST.

[PH2 Oj / A la

in

Ca(H2 P04 ) 2 ,H2


Molecule
1

Molecule 2
1-44
1-50
>

P-O =

1-50
1-43

b/ / \6O^H-<-0 0.!'--H-0

.P.

1-49

1-54
1-49

Average

1-52

1-64

0-04) (a There are two molecules in the asymmetric unit.


(I)

R =

C.S. 1 (Cj) 0-25

M.S.

(CJ
56/AC/X/9
(*)
(I)

G. MacLennan and C. A. Beevers, 56/AC/9/187

in

NH H P0
4
2

(tetragonal)
c

CRYST. **
1-07

a
c.s.

1-536

c+d
(II)

= =

2-480
(**)

l_aa l_ab

= =

11112'

(s 4 )

M.S. 4 (S t )
(II) L.

58/AC/N/l

Main

108 37' Vol. p. 56

See also (III)

55/OS/X/9

(III)

Tenzer, B. C. Frazer and R. Pepinsky, 58/AC/11/505 R. O. Keeling and R. Pepinsky, 55/Z. Krist./106/236

PH3
rg (0)

Phosphine
1-437

P-H

0004

2 < A' >* 0-008 0-085

re

(estimated) 1-419
(I)

59/JCP/E/3

(I)

L. S. Bartell and R. C. Hirst, 59/JCP/31/449 Main Vol. p. 56

3m (C 3 )
(II)

See also (II)

W. M.

58/DA/I/l Ward, 58/DA/18/1823

PH O
3

Phosphorous acid
a1

CRYST. **

H
|

a8

hl-

>?.x.
\

i/ p ^

a1
b
<J

a2

= = = = = =

1-544
1-485
1-552 1-526
1-451

(0-

= =

0-013)

^OPO = = ^OPO = = =

111 101 114 103 114

(0-

=
=

5)

= H7
(o-

0-024)

(a

5)

1-535

Two crystallographically independent molecules form the asymmetric unit. Structure consistent with HPO(OH) a
57/ACS/X/3
S.

CS.

(CO

(**)

Furberg and P. Landmark, 57/ACS/11/1505

Pj

Group V

M31s
SHORT-LIFE SPECIES

PO
P-O

= =

1473

(r e )

(I) (I)

58/OS/UV/8

K.

S.

Rao, 58/Canad. J. PA>./36/1526

P-O

1475

(re )

(II)

59/OS/UV/9

Main

Vol. p.

M 57

The author concludes


are based

on an

that previously recorded r e values for this molecule are wrong, as they incorrect analysis of the U. V. spectra.
S.

The

analysis

made by K.

Rao (58/OS/UV/7)

is

considered to be valid. (II) N. L. Singh, 59/Canad.J. Phjis./37l 136

PHs

Orthophosphoric acid
a

cryst. **

1-52

b2

b3
|

= = =
(a

1-57

c1 c2

1-57 1-58

= = =

1-1

0-9
1-0

I"

0-01)

H4

XbK>0~*
O-H

.j/ p \fci

/Lab 1

Lab*
/_ab 3

= = =

110-9 112-2 112-8 (a

/_bW = Z* 1 * 3 =
/_b 2 b*

105-3
106-8 105-3

0-7)

0(H)---0
C.S.
R(h0l)
(hkO)
1

2-53

(Cj)
units

The P0 4

M.S. 3 (C 8 ) are connected by hydrogen bonds

= =

0-07
0-12

55/ACS/X/3

(**)
S.

Main Vol. p. 57 Furberg, 55/ACS/9/1557

po

a Xn~

m Rubidium metaphosphate (RbPO


(a =
0-03)

s)n

cryst. *
spiral

P-O =1-46
The

P-O
M.S.

(chain)

1-62

(a

0-03)

structure consists of continuous chains of composition

screw axis with a repeat pattern every two

PO 3

(P0 3 )J| - which


,

round the

units.

R=

C.S. 1 (C{) 0-145

(Cj)

56/AC/X/6

(*)

D. E. C. Corbridge, 56/AC/9/3C8

[P04 ] 3 P-O = 1-56 C.S. 2m(C iv R = 0066


[P2 ] +

in

Indium phosphate, InP04

cryst. *

M.S. 43m (T d ) (tetrahedral)

56/AC/X/ll(*) Main Vol. p. 57 R. C. L. Mooney, 56/AC/9/1 13

P-P
55

2-2480

(r e )

SHORT-LIFE SPECIES 57/OS/UV/10


N. A. Narasimham, 57 /Canad. J. PA^./35/1242

(Aa)

P2
P-P

SHORT-LIFE SPECIES

1-8931

(r e )

(Some of the
see text.)

results

used in calculating

this

value were taken from other papers


S.

for refs.,

58/OS/UV/7
A. E. Douglas and K.

Rao, 58/Canad. J. Phys./36/565

M32s
Pa I,

Group V
Phosphorus di-iodide
a

Ps It
CRYST. **
/_ac

b c
(<r c

(o*

= = = = =

2477 2474
2-212
0-06)

= =

/> =
l_ab

93 58' 93 56'
102 18'

0-028)

C.S. T (Q)

M.S. 2/m (C 2Jk )

56/OS/X/l (*) Y. C. Leung and J. Waser, 56/J. PAy*. CAm./60/539

(PC1 2N) 3
CI

Trimeric phosphonitrilic chloride (phosphorus chloronitride trimer)

CRYST.

a
\
/

CI

p<<r

J>

\
CI

= b = = w= * = = z =
a

1-61

(o-

1-57 1-60 1-98 1-97

(a (a (a (a
(cr

1-98
1-97

(o"

= = = = = = =

0-017)
0-017)

0-011) 0-013) 0-013) 0-008) 0-008)

= l_bc = /_aa = /_cc = /. = Lyt/_ab

1204
120-9 118-3
118-5

(a (a
(<r

(a
(or

= = = = =

0-75)
1-10) 1-30)

1-25)

101-8 102-0

0-52) 0-32)

CS. m (Cs )
M.S.

(C,)

The
The

P(a,a)

ring is nearly planar but it shows a slight distortion into the chair conformation: below the plane of the other four ring atoms. above and N(c,c) is 0-1 1 is 0-013 C1PC1 planes are perpendicular to the ring plane.

(3-dimensional)

0-149
See also

60/JCS/X/l (*), 58/OS/X/l 57 59/OS/X/12 Main Vol. p.

A. Wilson and D.

F. Carroll, 60/JCS/2548; Idem, 58/Chem. and lnd./\558 F. Pompa and A. Ripamonti, 59/Ricerca j'./29/1516

[P8

o 10 ].9

in
%lb

Nas Pa O10
o
I"

(Phase

II)

(low temp, form)


1-611

CRYST. *
/_aa
/_dc
/_ac

1-500

1-485

1490

1-676
(o-

/
0-03)

1-502

/_ bb

= = =

97-9
106-7

121-5

115-6

o
2 (C 2 ) 0-138 R{h0l)

o
/{(MO)

CS.

M.S. 2 (C 2 )
0-118
iJ(0W)

0-134

58/AC/X/5

(*)

D. R. Davies and D. E. C. Corbridge, 58/AC/11/315

PJA

Phosphorus thioiodide
Mol.
a1
1

CRYST.
Mol.
1

Mol. 2
2-46

Mol. 2
2-08 2-20

a*
b1
b2

= =

245
2-53 2-23 2-19

247
2-12
2-25

= =

= = = = = =

2-16 2-10
1-99

2-14
2-07

2-16
1-99

2-08 2-06

2-11

Two

CS. l(Ci)
R(0kl)

enantiomorphous molecules with slightly differing bond lengths and angles form the asymmetric unit For bond angles see the original paper. Not all the pairs of angles given for the two molecules are conjugate.

0-12

fl(A0/)

0-14

59/AC/X/3 (*) D. A. Wright and B. R. Penfold, 59/AC/12/455

P4 S 7

Group V
Phosphoric oxide

M33s

p4 o10

l_bc
1-40

0-03

1-60

0-01

124

30'+

43m (Td )

(tetrahcdral)

59/OS/E/4
P. A- Akishin, N. G.

Main

Vol. p.

M 58

Rambidi and E. Z. Zasorin, 59 IKristallogrqfij>a/4/360

PA

Tetraphosphorus trisulphide
P-P P-S
(<r

CRYST. **

(average)

= = =

2-235 2-090
0-005)

,/SPS

= = =

99-4
103-0 103-1

^PSP =
,/SPP
(<j

^PPP =
C.S.
1

60-0
0-5)

M.S. 3m (C 3 ) 57/AC/X/5 (**) Main Vol. p. 59 Y. C. Leung, J. Waser, S. van Houten, A. Vos, G. A. Wiegers and E. H. Wiebenga, 57/AC/10/574
(Ci)

PA

Tetraphosphorus pentasulphide
a1
fl

CRYST **

a3 a4 as a6

a<
a9
b1

b*
(ex

= = = = = = = = = = = = =

2-09

2-13, 2-14 2-09 6 2-08 2-09 2-19


2-11 1-94

l_a l a 3 /_a 2 a 3 /.a 1 * 4 /_a z a 5 /_a 3a 6 /.a** 1

^a 4a 7
/_a*bl

2-20
2-21

/_a%*

= = = = = = = = =

100 105

99
108

99 102 101 108 106 101

= l_a*a = /_a 9a* = Z* * 2 = Z 2a 8 = /.a 8 a' = l_aW = =


/_a e a a
1

106 111 108 114

85 88 88
86-5
1-0)

(o-

0-025)

C.S.
tf(001)

(Cj)

M.S.
/?(010)

0-080

(C x )

0-117

R{ 100)

0-075
S.

57/AC/X/7 (**) van Houten and E. H. Wiebenga, 57/AC/10/156

PA
S

Tetraphosphorus heptasulphide

CRYST. **

Nbp ^\p/
S

P-P

(a in

diagram)

2-35

(w

0-01)

(refinement)

0^

56/AC/X/12
For other bond lengths, and molecular configuration,
see

(**)

Main Vol.

p.

M 59

A. Vos and E. H. Wiebenga, 56/ AC/9/92

M34s

Group Va

P4 Se3

Tetraphosphorus triselenide
PP

CRYST. **

O = =
R=
C.S. m (C,) 0-14

PSe

= =

2-25

(cr
(o-

2-24

= =

0-03) 0-01)

^SePSe
,/PSeP ,/SePP

Se

= = = /PPP = I* =

99-9
100-1 105-3

60-1
1)

M.S.

(C.)

E. Keulen

59 59/AC/X/l Main Vol. p. and A. Vos, 59/AC/12/323

Phosphorus compound elsewhere in Section


POCl 3 ,SbCl 6

Phosphorus oxychloride - antimony pentachloride addition compound, see SbClgOP (P-O), (P-Cl)

Phosphorus compounds in Section B


(NH 2 2 CO,H 3P0 4 (CH 3 3 P
) )

H 3 PS H 3PSe C 9H 14N 3 8 P
(C 2 (C 2
B) 5)

(C 6 H--CH 2 ) 2 P0 4

(CH 3 -C 6 H 5 ,PS) 2

jCH 7N 2O bP Urea phosphate, (P-O) see C 3HgP Trimethylphosphine C 6 15 PS Triethylphosphine sulphide, (P-S) see C 6 Triethylphosphine selenide, (P-Se) 15 PSe Cytidylic acid, (P-O) see C 14 Dibenzyl hydrogen phosphate, (P-O) 15 4 P 2-Dimethyl-l 2-diphenyldiphosphine disulphide, (P-P), (P-S) 1 see C 14 16 P 2 S 2

H H

GROUP Va
vo
2

Vanadium dioxide
2-03; 2-01; 2-05;
1-86; 1-87;

CRYST.

V-O =

1-76

(a

0-05)

Deformed

rutile type ionic lattice:

VO e octahedra

(cf.

Mo0 2

010

56/ACS/X/l

(*)

G. Andersson, 56/ACS/10/623

Vanadium compound
VO(C 5H
7 2) 2

in Section
(iv),

B
jC 10H 14O 5V

Bisacetylacetonatovanadium

(V-O)

(NbCls O) 2
\

in

Niobium oxychloride, NbOCl3


,1

CRYST.

o
C3

O
-ci'

fl

ciCl

;NbSlZ

SNbSi. CI CI
1

Va*
1

a2 b

= = =

2-53

2-24
1-99

0-03
0-02
0-01

/_a l a.s

101-1 169-7
1

/A

/^bW =
2

/A

<*

[NbONb
(D 2h )
for the dimeric unit

O
I

= 102-3 1-8 = Z.* * 2 = 169-7]


59/AC/X/9
(*)

1-8

9-2

O
\

C.S.

mm

R=

(C2 V )

M.S.

mmm

007

D. E. Sands, A. Zalkin and R. E. Elson, 59/AC/12/21

AsF

]~

Group Vb
in
2-13

M 35

[NbF6 ]Two Nb-F =

KNbF6

crvst. *

C.S. 222 (V)

Four Nb-F = 2-15 M.S. 4/mm (D th ) (distorted octahedron) 58/AC/X/2 (*) H. Bode and H. von Dohren, 58/AC/11/80

Nb2 Cl10
CI
c

Niobium pentachloride
CI

cryst. **

c Nihgrr^" c| ^ ~^= Mh =rYS== C c


cl
i\

"/

6
e

/6
CI

= = =

2-555 2 .302 2-250

0-006 0-005 0-006

CI

C.S. 2/m (C 2A )

and

(C.)

M.S. 2/m (C 2R )

58/AC/X/ll

(**)

A. Zalkin and D. E. Sands, 58/AC/11/615

TaF6]~ l Two Ta-F =


C.S. 222 (V)

in
2-13

KTaF6

cryst.*

Four Ta-F = 2-15 M.S. 4/mm (D ih ) (distorted octrahedron) 58/AC/X/2 (*) H. Bode and H. von Dohren, 58/AC/11/80

TaO
TaO =
1-687
(r e )

Tantalum oxide
Upper
state values also given

00 (Coo*)

57/OS/UV/l supersedes 55/OS/UV/3 Main Vol. p. 61 D. Premaswarup and R. F. Barrow, 57/jVater/180/602

[Ta04 3 Ta-O = 1-94


]

in
(errors uncertain)

Aluminium orthotantalate, AlTa04


M.S. 43m (Td ) (tetrahedral)

powder
59/OS/X/l

C.S.

42m (V d )

G. Sarazin, 59/Compt. rend/24&/815

GROUP
AsBrs
The
three

Vb
cryst.
99 38'

Arsenic tribromide
crystal are respectively

BrAsBr angles for molecules in the 99 14' 18' and 102 51' 13'. Approximate symmetry 3m (C 3v )

16'.

57/OS/Q./1

K. Shimomura, 57/J.

Main Vol. p. 61 Phys. Soc. Japan/12/ 1386

[AsFJAs-F

inKAsF6
1-80

powder*
2-1

0-05

^FAsF

88-3

Least-squares refinement of 55/AC/X/99 (*) (The limits of error quoted appear to be cr)

Main

Vol. p.

M 62
56/AC/X/16
J.
(*)

C.S. 3 (C 3{ ) or

R=

3m (D 3d )

M.S. 3 (C)

-05

A. Ibers, 56/AC/9/967

M36s
[As03 ]^-

Group Vb
in Lithium polyarsenate, (LiAsOs) s

[AsOs ]^
cryst. *

As
c

/fd

O^o

The As atoms
As"J"

^V
e
C.S.
i?
1

1-81 1-73 d 1-60 c b atoms. Neighbouring are tetrahedrally surrounded by atoms to form chains. tetrahedra are joined by sharing through

1-60

= =

(C x )
(001)

M.S. 2 (C 2 )

0164

56/AC/X/13

(*)

0-126 (010)

W.
in

Hilmer, 56/AC/9/87

[AsOJ 3 As-O

Ammonium dihydrogen
0---(H)---0 = 2-53 M.S. 43m (Td )

arsenate,

(NH4 )H2 As04

cryst. *

1-76

r _

G.S.

4 (C 4e )

58/OS/X/4 ()
C. Delain, 58/Compt. rn</./247/1451

o-12

Arsenic compounds in Section

B
see

C 6H 7AsO s C 14H 14As 2 Br 2 C 14H 14As 2 I 2

(CH 3) 6As s

Arsenomethane, ( As-As) Phenylarsonic acid, (As-O)


5
:

C 6H x 6As 5

10-Dihydro-5 10-Dihydro-5

10-dimethylarsanthren dibromide 10-dimethylarsanthren di-iodide

SbCl8

Antimony

trichloride

cryst. *

y
CI

Sb

V\

cl

Sb-Cl = 2-36 0-03 (The limits of error appear

^ClSbCl
to

95-2 e

be a)

R =

C.S. 1 0-13

(CJ

M.S. 3m (C)
I.

64 56/OS/X/3 (*) Main Vol. p. Lindqvist and A. Niggli, 56/J. Inorg. Nuclear Chem./2134:5

SbCls
Three
(basal)

Antimony pentachloride
Sb-Cl

cryst. *

2-29

Two

(apical)

Sb-Cl

2-34

R =

C.S. 2m (D, h ) (trigonal bipyramid) 0-08 (M0)

59/JACS/X/l
S-

(*)

Main

Vol. p.

M 64

0-14 (hkl)

M.

Ohlberg, 59/J ACS/81/8 11

SbCl8 OP

in SbCl8 ,POCl3

cryst. **
0-006) 0-006) 0-006)
0-007)
b
c
rf

9
l
I

fl
,

d>
d

a2 as

CI2i s .J-0-_p/-T CI d Cl<? ">*CI


a'|

V %

**

= = = =

2-332 2-350 2-319

(o(o-

(a

2-334

(a

= = = =

=2-18 =1-46
1 2

(a
(<r

rf

= =

1-97

(a

1-95

(a

= = = =

0-02)
0-02) 0-01)

0-01)

a
P
I.
I.

/> =

143-7

CI

whole molecule M.S. Octahedral around Sb, tetrahedral around


C.S.
(C,) for the

See also

59/AC/X/4 (**) 58/ACS/X/2

Lindqvist and C.-I. Branden, 59/AC/12/642 Lindqvist and C.-I. Branden, 58/ACS/12/234

OH,
[SbFJSb-F

Group VI
in NaSbE,
1-78

M37s
CRYST. *

R=

C.S. m3m 0-095

(O

ft )

M.S.

m3m

56/AC/X/3

(*)

Main

Vol. p.

M 65

G. Teufer, 56/AC/9/539

Sb2 Se,
Se

An Antimony selenide

CRYST. **
/_ab
l_bc /_cd

a b
c
rf

= = = = =

2-665 2-658 2-777 2-576 3-22

(a

= = = =

86-6 98-9 90-1


1-3)

Se-^-Sb
C.S.

(cr= 0-025)

Structure consists of infinite chains parallel to the c axis (isostructural with

I (Q)

M.S.

Sb 2S 3)

I (Q)

N.

W.

Tideswell, F.

57/AC/X/8 (**) H. Kruse and J. D. McCullough, 57/AC/10/99

Antimony compound
C 4Hg,SbCl s
BiCl3
3m (C)

in Section

B
see

Antimony trichloride-benzene complex

C eH e Cl 8Sb

Bismuth trichloride
See also

57/OS/M/8 Main Vol. p. 66 H. Happ, 57/. Physik/147/567

GROUP

VI
SHORT-LIFE SPECIES

OH
O-H =
2-

16,

(r e )

(Coo,)

Main Vol. p. 67 A. Michel, 57/. Mturforsch./12a./887


57/OS/UV/5

[OH]-

in

Ca(OH) a

CRYST. **

O-H
r

= 0-936

O-H =

0-944 0-984

0-003 at 20
0-002 at 140 0-004 after correction for thermal vibration

R=

(Q))

0-33

0-48 at 20 c 140 c

at

W. R.

57/JCP/N/l (**) Busing and H. A. Levy, 57/JCP/26/563

OH
H2

Water
(r e )

O-H
0-9572

/HOH
104-52

D2
O-D
(r e )

Z.DOD
104-47

0-9575

DHO
O-H
0-9571
(r.)

ZHOD
104-53

Averaged values
(I)

mm

(C tv )

W.

S. Benedict,

N. Gailar and E. K.

Plyler,

(I) 56/JCP/I/9 56/JCP/24/1139

M38s

Group VI
Cubic ice
(at

[OH8 ]+
powder **
(II) 57/JCP/X/3 (**) and G. B. Carpenter, 57/JCP/26/782

190c)
H.
Shallcross

O-O
R =

2-76

0-01

0-169
(II) F.

in

O-H =
C.S.
1

1-01

(a

Sodium sesquicarbonate, Na2 C03 ,NaHC03 ,2H 2 0-02) /_UOH = 107

cryst. **
(III)

(Cj)

R = 011

56/AC/N/l (**) 56/AC/X/0-33 (III) G. E. Bacon and N. A. Curry, 56/AC/9/82 (IV) R. Candlin, 56/AC/9/545
See also (IV)

in Dioptase, (CuSi03 ,H2 0) 6

single cryst.

H---H

1-59

(V) 58/JCP/Q./4 (V) R. D. Spence and J. D. Muller, 58/JCP/29/961

in

KH B O 10 ,2H O
4
6 2

single cryst.

H---H

1-60

0-02

mm

(C 2 )

67 (VI) 59/JCP/Q./2 Main Vol. p. (VI) A. A. Silvidi and J. W. McGrath, 59/JCP/30/1028

[OH3 ]+ O-H = 0-96


C.S.

in

HC1,H 2

(at

35c)
59/AC/X/8
Y. K.
(*)

cryst.*

008

ZHOH =
M.S. 3m (C 3 )

117

3m

(C.iv)

Main

Vol. p.

M 69

Yoon and G.

B. Carpenter, 59/AC/12/17

in

Sodium peroxide
55

cryst.
57/JACS/X/2 [0 2 ] a - in Ba0 2

o-o =
C.S.

1-49 (error uncertain)

3m (C 3V )

M.S.

(D mh )
See also

Main

Vol. p.

M 69

R. L. Tallman, J. L. Margrave and

S.

W.

Bailey,

57/JACS/79/2979

OH
a

Hydrogen peroxide

H
2 (C 2 )

>H

l_ca-ab

101

58/JCP/I/6

Main

Vol. p.

M 69

E. Hirota, 58/JCP/28/839

Ozone
Z_ooo

O-O
1-278

0-002

116-8

0-5

mm

(C 2 )

56/JCP/M/l 1 (supersedes 53/JCP/M/10 Main Vol. p. 70) R. H. Hughes, 56/JCP/24/131

Oxygen compounds elsewhere


HgO
Mercuric oxide
2

in Section

A
see

HON0
)

Nitric acid,

(O-H)

NHO

POC1 3 ,SbCl 6

Phosphorus oxychloride-antimony pentachloride addition compound, (O-Sb) (O-P)

wSbCl 8OP
CrH 9N 3 O t
see see

(NH 3 3 Cr0 4 OBr


OC1

Triamminochromium

tetroxide,

(O-O)

see

BrO CIO

SHg

Group VI

M39s
B
see

Oxygen compounds

in Section

CH 3 OH H 2NCH:NOH CH 2 (OH)-CH 2 Cl CH (OH)-CH 2F


2

Methanol (methyl alcohol) Formamidoxime, (O-H)


Ethylene chlorohydrin, (0---C1) Ethylene fluorohydrin, (0---F)
ether
see

see

CH 4 CH 4N aO
C 2H 6
5

seeCJAfilO
jC 2 H 5 FO
see

Dimethyl (CH 3) 2 [CO 2HCH(OH) -CH(OH) coj-

Bitartrate ion

[C 4

C 4H 3SC0 2H C 6H 14 6 (CO ring) C 6H 3 (OCH 3)(NO)OH

Thiophen-2-carboxylic acid, (O

O)

see

a-Rhamnose monohydrate
5-Methoxy-2-nitrosophenol Acetylcholine bromide Quinol-acetone, 1 : 1 molecular
Cytidylic acid
Bis (dichlorocyc/opentadienyl titanium) oxide
see see

see

H 16N0 ]Br (CH CO CH


[C 7
e 2 6
2)

[C 7

3) 2

compound

C H NO s H 16N0 ]+ see C H 12 O s
7 7 2 9

seeC t H 12 O i

C 5H 4

0]2S

C,H uN,0 BP(COring)

C 10H 13BrN 2O 4
[C 6

[TiCl 2 (C 6

6 )] 2

C 10H 10Cl 4OTi 2


see

(COring)

5'-Bromo-5'-deoxythymidine (form B)
Bisacetylacetonatoberyllium, (Be-O)

(CH 3 -CO-CH-CO-CH 3 )Be 0-C 6H 4 0,HOC 6H 4 -OH

Quinhydrone
/>/>'-Dimethoxybenzophenone

H 4 (OCH
2

3 )] 2

CO

C 10H 14BeO 4 C 12H 10O 4 C 15H 14 3

SF2 S-O
1405

S-F

Sulphuryl fluoride Z.OSO

ZFSF
0-2

0-003

1-530

0-003

124-0

96-1

0-2

mm
SF4

(C 2V )

D. R. Lide,

Jr.,

D. E.

Mann

72 57/JCP/M/ll Main Vol. p. and R. M. Fristrom, 57/JCP/26/734

Sulphur tetrafluoride
C 2
(non-planar) most likely, possibly lower F. A. Cotton, J.

Symmetry:

58/JCP/OJ1

W. George and J.

S.

Waugh, 58/JCP/28/994

SF6

Pentafluorosulphur hypofluorite

F^Po^F
\b

Results are consistent with the following structure:


a
b
c

F'

<fi*>*f
i
'
I \

d
F

= = = =

1.53
1-53

Lhc

^
b
is

cd

1-64
1-43

/_aa

= = =

178= 108 90, 180

\i
!

perpendicular to the plane aaaa

59/JACS/E/6 R. A. Crawford, F. B. Dudley and K. Hedberg, 59/JACS/81/5287

[SH04 ](av)

S-O

1-52

R=

C.S. 1 (Cj) 0-156 (0)

cryst. * in Potassium hydrogen sulphate, KHS04 There is no indication that the S-OH 0---H---0 = 2-68 bond is longer than the S-O bond. M.S. 43m (Td )
L.

0-146

(kOl)

58/AC/X/6 (*) H. Loopstra and C. H. MacGillavry, 58/AC/11/349

SH 2
,/HSH
H-S

Hydrogen sulphide = 92-2


inertia.]

1-328

(r e )

[recalc.

by L.E.S. and D.H.W. from the published moments of


56/JCP/I/3

[l-335(re )]

Main

Vol. p.

M 72

mm

(C tv )

H. C. Allen and E. K.

Plyler,

56/JCP/25/1132

M40s
[SHgNO, ]-

Group VI
in Potassium hydroxylamine-N-sulphonate,
a1 a2

[SH4N04 ]-

KSO,

NH OH

cryst. **

o
c\

N-

a*
b

o
There
-

= = = = =

1-46 1-46
1-48 1-67
1-51

(a
(o-

(a
(or
(o-

= = = = =

0-02)
0-02) 0-02)

l_bc

(a

= =

107 24'
1")

0-02)
0-03)

a hydrogen atom on the nitrogen atom, and one on the oxygen atom attached thereto; they participate in intermolecular hydrogen bonding.
is

c s l ( c i) R = 0-148
[SH3 N04 ] (zwitterion)

R.

F. Belt

57/JACS/X/l (**) and N. C. Baenziger, 57/JACS/79/316

Sulphoperamidic acid
H---H~l-72
>l-75

POWDER

HjN+-OSO s
If ^/

assumed tetrahedral, N-H = 1-05-1-06 Nuclear magnetic resonance observations show that the acid
is

HNH

crystalline state

and

in solution in dimethylformamide.

a zwitterion both in the 59/JCS/2 R. E. Richards and R. W. Yorke, 59/JCS/2821


exists as

[S04 p-

in
1-48
1-51

CuS04 and ZnS04

CRYST. *

S-O

CuS0 4
1-53
1-53

ZnS0 4
1-47 1-55

1-45 1-45

C.S.

(C.)

M.S. 43m

R = 01 7 (CuS0 4)

(T d)
(I) P.

(I)

58/AC/X/l ()

0-19

(ZnS0 4)

A. Kokkoros and P.J. Rentzeperis, 58/AC/11/361

in

S-O

=
m

MgSQ4
(II)

POWDER
58/AC/X/12

1-54

C.S.

(C tv )

M.S. 43m (T d )
(II) P. J. Rentzeperis

(*)

and C. T.

Soldatos, 58/AC/11/686

in

S04 ,H a O
(III)

CRYOT.

S-O

=
1

1-43,

1-51,

1-40, 1-50 (errors uncertain)

0---(H)---0
C.S.

2-60, 2-92, 2-63

(C x )

M.S. 43m (T a )

58/OS/X/3

(III) P. Bourre-Maladierre, 58/Com/>*. rjrf./246/1063

in

Na 2 Zn(S04 )4H 2
(IV ) 58/OS/X/9
(IV)

S-O

1-51,

1-48,

1-52,

1-51

(errors uncertain)

R = 014

M.S. 43m (T a ) (tetrahedral)


(hkO)

0-16 (hOl)

M.

Giglio, 5&ltoturwiss./i5/82

[S 2

251

Group VI
in

M41s
sulphate
cryst.

Monomethylammonium aluminium
]

[CH3NH3] [A1(H 2 0)8 lSOj 2 ,6H a O


S-O
147, 149 C.S. 3 (C 3 )

{errors uncertain)

fl

M.S. The sulphate ion has a three-fold symmetry axis about an S-O bond. Three of the S-O distances are 147 A and one is 149 A. The OSO angles are almost tetrahedral. 74 (V) 57/OS/X/0-9 Main Vol. p. = 0-127 (V) Y. Okaya, M. S. Ahmed, R. Pepinsky and V. Vand, 57/. AV.r/./109/367

S2 Br2
S-Br
2-24

Sulphur monobromide
S-S

ZSSBr

0-02

1-98

0-04

105

83-5 Azimuthal angle between SSBr planes There is restricted rotation about the S-S bond.
2 (C.)

11.
58/BCSJ/E/2
E. Hirota, 58/BCSJ/31/130

SjCl 2
S-Cl
2-07

Sulphur monochloride
S-S
Z.SSC1
0-01
1-97

Azimuthal angle between SSC1 planes = 82-5 There is restricted rotation about the S-S bond.

0-03

107

2-5

12.

2 (C.)

58/BCSJ/E/2

Main

Vol. p.

M 74

E. Hirota, 58/BCSJ/31/130

s2

Disulphur monoxide

s^ ^S,
(C.)

S-S
l-88 4

S-O

/_sso

0-01

146 s

0-01

118 0'

30'

59/OS/M/3
D. J. Meschi and R. J. Myers, 59/J. Mol. Spect./3/405

IS 8

]^
a

in

Sodium
1496
1-515

dithionite,

Na2 S 2

cryst. **
1

V 1 s
S

fl

b
(o-

O R=
C.S. 2 (C 2 ) 0-098 (001)

= = = =

/Laa l_ab

2-389
0-01)

= = ZV* = Z^aa^-b =

108 11'

98 01' 99 23'
105 18'

M.S. 2 (C 2 ) or approx. 2m (C 2e ) (S0 2 groups

eclipsed)

= =

0-063 (010) 0-106 (100)


J.

56/AC/X/l (**) D. Dunitz, 56/AC/9/579

[SgOg] 2

in Potassium pyrosulphite,
,

K2 S2 Os

cryst. **

O
/*'

,0

a
4*
i3

= = =

2-209

0-002

\~
fc

1431
1-472

0-004

O"
R

"

a O

C.S. m (C.) Q-136

M.S.

(C)
I-

57/AC/X/ll
Lindqvist and

(**)

M.

Mortsell, 57/AC/10/406

M42s
[

Group VI
in

fop,]*-

S 2] 2_

\ / o
cs m c
-

OSs
(

/ \o

Sodium dithionate dihydrate, Na 2 S 2


S-S

,2H2

cryst. *

2-16
1-45

ffM

=
=

0-02)
0-05)

/SSO =

103

S-O

ffM

R=

M.S. 3m (D 3d )
(I) S.

(I)

56/AC/X/10

(*)

-23

Martinez, S. Garcia-Blanco and L. Rivoir, 56/AC/9/145

in Potassium dithionate,

S-O

2-15 0-02 S-S (The limits of error quoted appear to be a) C.S. 3 (C 3 ) M.S. 32 (D 3 ) and 3 (C 8 ) There are two non-equivalent dithionate ions which differ by the rotation about the S-S

= =

S2

cryst. *

1-43

0-05

bond, being restricted in one but not in the other.


R(hkO) (A0Q

= =

0-08 0-07
See also (III)
(II) E. Stanley,

(H) 56/AC/X/14

38/OS/X/8

Main

Vol. p.

M 75

(*)

56/AC/9/897

(III)

W. H. Barnes and A. V. Wendling, 38/. Krist./99/l53


4

SH4 N4
N-S

=
s
-

1-65

0-02

/.SNS

(HNS = 122 3
(I)

cryst. *

/NSN =
W. Lund and
S.

109

(C.)

R(h0l)

Puckered eight-membered ring with alternating S and M.S. 4mm (C 4 )


R(hkO)

M atoms.

0-13

0-17

E.

(1) 57/ACS/X/2(*) R. Svendsen, 57/ACS/11/940

H
A
>S

CRYST. **

ai

=
= =

1-667 1-673 1-676 1-682

0-012

H-*N

n-H

a3 a4

= = /_a 2 a 3 = /_aa* = /_aW =

^a

/_a x a>2

122-2
108-8
123-3

108-0
121-0

T H
C-S.

m
2_

(C.)

*=
[

M.S. 4mm (C 4 ) (puckered

ring)
(II)

(II)

58/AC/X/9

(**)

-118

R. L. Sass and J. Donohue, 58/AC/11/497


3 )2

S8

in

Barium pentathionate dihydrate, BaS(S 2


(triclinic

,2H 2
l^dh 1
l_eH*

cryst.**

form)
1-46

eV
O

\e'
S

<.y >\c
O

/d

T*s
O

i
t

= = 2 = = a =
c
rfl
rf

2 13 2-11
-

2-04

0-01
- 4

= =

Z' 1 * 2 =

0-04 0-04

106 107 105

>
M.S.

(The

limits of error

quoted appear

to

be a)

c
/J

c i)

(C.)
(I)

0-18 (0W)

0-19 (AOi)

(I) 56/ACS/X/2 (**) o. Foss and O. Tjomsland, 56/ ACS/10/288

[S4

2 6]

Group VI
in BaS(S 2
a
b
c
1

M43s
cryst. *
l_dt

a
e

= = = = =

3 )2

,(CH8 ) 2 CO,H2
Z x 2
./a* 1 * 1 -* 1 * 2

1-48
1-47
1-47

2-12

2-04

0-02 0-02
(II)

Z_ab
/.ea

= = = = =

106 105 108 119 111

2
1-5 1-5

/Jc =112
77 58/ACS/X/3 (*) Main Vol. p. O. Foss and O. Tjomsland, 58/ ACS/12/44

CS. m (Cs )
R(0kl)
[S 4

M.S.
R(hOl)

=
2

0-15

(Ca )
(II)

0-21

in

Sodium tetrathionate dihydrate, Na2 S4 0,2H 2


/ \ S O
b

cryst. **
112-6 103-8

/
S

a
b
c

V
*

= = =

1-46

0-02
0-01

l_oa
/_bc

2-116 2-019

=
=

lbc-cd

90-4

0-5 1

<-

CS.

2 (C 2 )

M.S. 2 (C a )

[For

SO 3

Group, 3 (C 3 )]

58/ACS/X/4 (**) Main Vol. p. 77 O. Foss and A. Hordvik, 58/ACS/12/1700

Sulphur compounds elsewhere in Section


AlBr 3 ,H 2 S S(SiH 3 ) 2
Disilyl sulphide

A
see Si 2

Aluminium bromide-hydrogen sulphide addition compound

6S

[S0 3NHOH]Pb(NS) 2 NH 3
Pt(NS) 4 P 4S 3

in

KS0 3 -NH-OH,

Potassium hydroxylamine-JV-sulphonate, (S-N), (S-O)


see

Lead dithionitrosyl-ammonia, (S-N)


Platinum tetrathionitrosyl, (S-N) Tetraphosphorus trisulphide Tetraphosphorus pentasulphide Tetraphosphorus heptasulphide

wePbH 3N 3 S 2
see

[SH 2N0 4 ]~

PtN 4S 4

P4S 5

P s
Ba(TeS 4
6 ),2H 2

Barium telluropentathionate dihydrate, (S-S)

see

[TeO g S 4]

Sulphur compounds in Section

B
see

CH 3 SH
COS
C 2H 4 IN 3 S 2

Methanethiol Carbonyl sulphide, (O

CH 4 S

S)

C2
Thiuret hydriodide, (S-S)
2

CH 3 -CS-NH
cis-

Thioacetamide

see

C 2H 5NS

and &ww-[Pt(NH 8 ) 2 (SCN) s ]


Diamminoplatinum(n) thiocyanate, (Pt-S) in Diformamidinium disulphide, dibromide and di-iodide
see

C 2H 6N 4PtS 2

[(H 2N) 2 C-S-S-C(NH 2 ) 2 ]^

see

[C 2

H gN 4S

2+ 2] 26)

C 3H 8Ba0 8 S 6
[S(CH 3 ) 3]+

BaS B
in

,(CH 3 ) 2 CO,H 20,

(S-S)

Trimethylsulphonium iodide

see [S 8 see [C 3

H 9 S]+

c4
Ethylene thiocyanate 4-Dithian 1 4-dioxide, (S-O) 1
:
:

C 2H 4 (SCN) 2 C 4H 4 2 S 2 (CS ring) C 4H 4 S C 4H 4 S 3 (CSring) C 4H 6 2 S C 4H 8 S 2 C 4H 10Fe 2N 4O 4 S 2

see

C 4H 4N 2S 2

Thiophen
4-Methyl-l
1
: :

2-dithiasvc/opent-4-eiie-3-thione, (S-S)

2-Dithiolan-4-carboxylic acid, (S-S)


:

in Iodine-1

4-dithian

see

C 4H 8 I 4 S 2

Roussin's red ethyl ester

M44s
C 4H 3SC0 2H C 6H 12N 2
4S 2

Group VIa
C5
Thiophen-2-carboxylic acid
see

[CrFs ]-

C
L-Cystine, (S-S)

C sH 40S

C 7H 5NS 2 [CH 3 C 6 H 4-SO s]C 7H 8 6S C 7H gS 3


(C 3

C7
2-Mercaptobenzothiazole
Toluene-/>-sulphonate ion, (S-O) 2 : 6-DimethyI-4-thiopyrone
see

[C 7

3 S]-

Thiothiophthen

HN
6

C8
2

S) 2 Cd(CNS) 2

BLsethylenethioureacadmium thiocyanate, (Cd-S)

see

C 8 H 12 CdN 6S 4

C x H 8 2S c 1 oH 1 iN0 4S 2
(C 6 (C 6

4 : 5-Dimethylphthalic thio-anhydride JV-Methyl-2-methylsuIphonyl-2-phenylsulphonylvinylideneamine, (S-O)

H4 Hs

C 12
S2
)

) 2

SO

Thianthren Diphenyl sulphoxide, (S-O)


1
:

see

see

C 12H 10OS

C, 2H 8 S 2

(CH 3 -CH 5 -PS) 2

2-Dimethyl-l

2-diphenyldiphosphinc disulphide, (S-P)


see

C 14H 16 P 2 S 2

C 20H 42 Cl 2N 2P 2Pt 2S a

Dichorobistripropylphosphine-^'-dithiocyanatodiplatmum(n), (S-Pt)

GROUP
rCrF6 pCr-F = 1-72
C.S.

VIa
Cs2 CrF
cryst. **
56/OS/X/6
anorg.

in
in

Rb2 CrF6 and

Rb a CrF;

1-73 in

m3m (O h )

Cs 2 CrF M.S. mZm (0 A ) (octahedral) H. Bode and E. Voss, 56/.

(**)

Chem./286jl36

Cl"H

SHORT-LIFE SPECIES

Cr-H

1-67 [calc.

D.H.W.]
B.

59/OS/UV/10

Kleman and U.

Uhler, btyCanad. J. Phys./37/537

CrH 8 N3

Triamminochromium

tetroxide,

(NH3 ) 3 Cr04

cryst. *

L
HjN
|

a
o *
c

>

\
C.S.
1

*Cr'-^r/ b\ O / NH

= = =

1-94

2-00
1-31

/_bb /_aa /_ba

= = =

88-6 39-3 90-2


reliable to 0-05;
light

(Cr-light
light

atom distances probably atom probably reliable to 0-08)

atom

to

(C x )

M.S. 2mm (C 2v )
E. H.

59/OS/X/5

(*)

McLaren and

L. Helmholtz, 59/J. Phys. Chem.j63/1279

[Cr04
Cr-O
C.S.

2]

in

PbCr04 (orthorhombic form)


G.
Collotti, L.

powder

=
m

1-65
(C)

R =0-11

M.S. 43m (Td )

59/AC/X/2 (*) Main Vol. p. 80 Conti and M. Zocchi, 59/AC/12/416

Mo Cl 10
2

Group VIa
in Cs3 Cr2 Cl,

M45s
cryst. *

[Cr2 Cl 9 ]3 Cl

c,

CI

>cC cl cr5 a
\c,^ Cl

P
Cr
-S-

=
= =

2-52

\a
M
5m

- Cr

2-34 3 ' 12

R=

C.S. 6m (>) 0-151

(^> 3 ft)

(Distorted

GrCl 6 octahedra sharing a common face 57/AC/X/12 () 8 32 and [W 2 C1 9 ] S t/. [T1 2 C1 9 ] - Main Vol. p. G. J. Wessel and D. J. W. Ijdo, 57/AC/10/466

[Crs

]structure consists of

in

KCrs O
0rO 4
tetrahedra sharing corners

cryst. *

The

CrO: Cr-O

Cr0 4

Cr-O

= =

CrO e

octahedra and

1-97 1-55

0-04
1-65

C.S.

= =

2/ (C.)
in

for

CrO.

M.S.

(C.) for

Cr0 4

= m3m (0 A for CrO e = (C,) for Cr0 4


)

58/ACS/X/5 57/OS/X/l

(*)

K.-A. Wilhelmi, 58/ACS/12/1965 K.-A. Wilhelmi, 57/JVaterawj./44/580

[Cr(NH 3) 2 (NCS) 4

]-

Reineckate ion in Reinecke's salt, Reineckate ion in choline reineckate,

B NH 4R,fH 2 C 6H 13N(OH)R Reineckate ion in pyridine reineckate, C S H SN-HR


Chromium compounds
in Section

see

[C 4H,CrNS 4 ]-

Cr(CO) g CrC 6H 6 (CO) 8 Cr (C 8 H ) 2

Chromium hexacarbonyl Tricarbonylchromiumbenzene Dibenzenechromium

see C CrO, 6 *C 9H 8 Cr0 8 see C H x 2Cr j2

MoH O
2
3)

Mo0 H 2

Molybdenum trioxide monohydrate H---H = 1-56 0-03


S.

Results consistent with above formulation

Maricic and J. A.

S.

58/JCS/Q./1 Smith, 58/JCS/886

MoH O
4

Mo0 3,2H 2

Molybdenum trioxide dihydrate H---H = 1-56 0-03


58/JCS/Q./1
S.

Results consistent with the above formulation.

Mari&c and J. A.

S. Smith,

58/JCS/886

Mo

Cl 10

Dimolybdenum decachloride

cryst. **

a
/
.

ci
b
tl

c I~S!Mo =^_ cl hsKos=r a ~~^ -CI


c
CI
'

a
b
e

JT

o*

= = =

2-24 2-25 2-53

0-01 0-01 0-01

&* =

m =
Ibb

98 6 96-4 167-2
'

CI

CI

C.S. 21m (C 2ft )

and

(C,) for

M.S.

r=

mmm (D 2h )

0-156

two independent molecular configurations 81 59/AC/X/6 (*) Main Vol. p. D. E. Sands and A. Zalkin, 59/AC/12/723

M46s
[Mo(C 6H 5 )(CO) 3 ] 2

Group VIb

WF,
in Section

Molybdenum compound

B
see

Biscyc/opentadienylmolybdenum tricarbonyl

C 18H 10Mo 2O 4

WF
m3m

Tungsten hexafluoride
(1-826)
(ft)

W-F =

58/OS/E/3 Main Vol. p. 82 V. Schomaker, M. Kimura and B. Weinstock, quoted by B. Weinstock and J. G. Malm, " Proceedings of the second U.N. international conference on the peaceful uses of atomic
energy," Geneva, 58/28/125

[W2 CI 9

3]

in Tripotassium ditungsten enneachloride, KjWgCl,


j] /b\ V-W^CI
CI

cryst. **

rX <-i^
CI

/ ^X \ a
(D a )

W---W
a
b

= = =

2409 248
2-40
r

( ff
\

( ff

= = =

0-006)
o-04) 0-04)

R=

C.S. 32 0- 131

M.S. Im (/))
cf.

[T1 2 C1 9 ] 3 -

Main

Vol. p.

M 32 and

58/AC/X/13

(**)

W. H. Watson, Jr., and J.

[Cr 2 Cl 9 ] 3 -

Waser, 58/AC/11/689

GROUP
SeH2
Se-H
Se-H

VIb

= =

1-460
1-46

(r e )

0-013

,/HSeH

Hydrogen selenide = 91-0 0-6


91-0
See also (III) 59/OS/I/2
(I)

(I)

56/JGP/M/5

Average values

for several isotopic species.

^HSeH =
(II) E.

(II)

57/OS/M/9

(Civ)

Main

A.

W. Jache,

P.

W. Moser and W. Gordy,

83 56/JCP/25/209
Vol. p.

(III) E.

D. Palik and R. A. Oetjen, 57/J. Mol. D. Palik, 59/J. Mol. Spect./31259

Spect./l/223

SeF

Selenium hexafluoride
in

Symmetry

vapour confirmed as

m3m (O h
in

(octahedral)

56/JCP/I/12 Main Vol. p. 83 T. G. Burke, 56/JCP/25/791

[SeO,pSe-O

1-76

/.OSeO

CuSe03 ,2H 2 = 99-3


58/AC/X/7

cryst. *

R=

C-S. 1 (C x ) 0-10

M.S. 3m (C 3 ) (trigonal pyramid)

Main Vol. p. (*) 83 G. Gattow, 58/AC/11/377

Selenium compound elsewhere in Section


Se(SiH 3 ) 2
Disilyl selenide

A
see Si 2

6 Se

Selenium compounds in Section

B
see
see

H 4O Se C 4H Se G H 4 Cl(Se0 H) SeOCl ,2G H N


2 3 2 8 2
6

franj-Ethanediseleninic anhydride in Iodine-1 4-diselenan


:

C 4H 8 I 4 Se 2
6

/>-Chlorobenzeneseleninic acid 1 2 addition compound of selenium oxychloride


:

ClO 2 Se
2

and pyridine

(Cl-C 6

H 4 -Se)

Gi
2

#>'-Dichlorodiphenyl diselenide

see

H 10 Cl N OSe C 12H gCl 2Se 2


2

ClFO

Group VII
Tellurium hexafluoride
in

M47s

TeF6
Symmetry
vapour confirmed as

m3m (0 A )

(octahedral)

85 56/JCP/I/12 Main Vol. p. T. G. Burke, 56/JCP/25/791

TeH 2
H-Te
1-7

Hydrogen
/JiTeH
89-5

telluride

Molecule assumed to be an accidental symmetric top.

mm

(C 2c )

K. Rossmann and J. W.

Straley,

56/JCP/I/10 56/JCP/24/1276

[Te08 S4 p-

in Barium telluropentathionate dihydrate,

CRYST. *

BaTeS4
Te

,2H 2

V
V
C.S.

i^
a\/d

d
e

= =

2-10 2-34

0-02

de^
/.e 1 **

0-02

/_dS-eW

= = =

106 101 103

R=

m (Ct ) (MV) 0-170

M.S.

(C)

Ion in cw-form

R=

(0A/)

0-082

85 58/ACS/X/l (*) Main Vol. p. 2Main Vol. p. 84 cf. [SeO s S 4 ] O. Foss and O. Tjomsland, 58/AC/12/52

M M

Tellurium compounds in Section


Te(CH 3) 2Cl 2
(Cl-C 8
B) 2

B
C 2H 6 Gl 2Te C 12H g Gl 2Te 2 jC 12H 10Br 2Tc
see see

a-Dimethyltellurium dichloride
//>'-Dichlorodiphenyl ditelluride

H 4 -Te) 2 Te(C 6H Br
2

Diphenyltellurium dibromide

GROUP
FH
H-F =
T-F
[0-9170]
(r e )
:

VII

Hydrogen
Compound
studied

fluoride
(I)

56/JCP/I/4

[calc.

D. H. W.]

TF
(r e )

0-9170

0-0005

> (Coo.)

(I)

(II)

86 Main Vol. p. (II) 57/OS/I/3 G. A. Kuipers, D. F. Smith and A. H. Nielsen, 56/JCP/25/275 L. H. Jones and M. Goldblatt, 57/J. Mol. Spect./l/43
in Introduction, p. 10.

See late

addendum

C1FO,

Perchloryl fluoride

/\N> O
established

Symmetry 3m (C s )

R.

P.

Madden and W.

S. Benedict,

56/JCP/I/5 56/JCP/25/594

M48s
C1H
Compound
DC1 TCI
(Coo)

Group

VII

C1H

Hydrogen chloride
studied
l-274 4
1-273
(r e ); (r e );

D-"C1= T-C1=

D-"C1 T-"C1

= =

l-274 5 1-274

56/JCP/I/l 56/JCP/I/2 Main Vol. p. 87 B. M. Van Home and C. D. Hause, 56/JCP/25/56 LI. H. Jones and E. S. Robinson, 56/JCP/24/1246
(r e )

(r e )

C1H04

Perchloric acid

o / /
Cl.^ ci n
\

a 1-64

002

1-42

0-01

l_ab 100

59/OS/E/3
P. A. Akishin, L. V. Vilkov and B. Ya. Rosolovsky, 59/Kristallografiya/4/353

fC10 2 ]Cl-O = 1-57


C.S.

in
0-03

Ammonium
Z.OCIO
M.S.

chlorite,

NH

110-5

4 1-4

C10g

(at

35)

cryst. **

mm

(Cg.)

mm

(C 2v ) 59/AC/X/12 (**) Main Vol. p. 88 R. B. Gillespie, R. A. Sparks and K. N. Trueblood, 59/AC/12/867

CIO
Cl-O

1-546 (r

SHORT-LIFE SPECIES 58/OS/UV/5


R. A. Durie and D. A. Ramsay, 58/Canad. J. Phys./36/35

[ClOg]Cl-O =

in Potassium chlorate, KCIO.


1-48

cryst.**
(I)

C.S. 1 (C x ) 0-103

M.S. 3m (C 8 )
(I)

58/OS/X/7

(**)

C. Aravindakshan, 58/. Aw/./lll/35

in Cl-O

Sodium

chlorate, NaClO,
(II)

1-49

R=
Cl-O

59/OS/X/8

(**)

Main

Vol. p.

cryst. ** 88

0-112 (excluding unobserved reflections)

(II)

C. Aravindakshan, 59/. Krist./lllfill

[C104 ]-

in Perchloric acid monohydrate,


1-43
1-41

= = = =

(a

0-01)

Z.OCIO

1-43 1-43
(C.)

= = = =

HC104 ,H2 (a = 0-6) 109-8 = 0-5) 107-4 = 0-8) 108-2 = 0-5)


110-6
(o(o(o-

cryst.**

CS. m

R=

M.S. 33m (Jd )


F. S.

0-077

59/OS/X/4 (*) Main Vol. p. 88 Lee and G. B. Carpenter, 59/J. Phys. CW./63/279

[C1 2 1 + Cl-Cl = 1-891

(r e )

SHORT-LIFE SPECIES 58/OS/UV/4


V. V. Rao and P. T. Rao, 58/Canad. J. Phys./36jl557

C1 2

Chlorine heptoxide (perchloric anhydride)


0\"

>CI
a\

V 0v<

o^O
C>

a
l-42 4

0-01

1-72

0-03

al\ a

/_ab

97

/_bb 115

59/OS/E/3
P. A. Akishin, L.

V. Vilkov and

B. Ya. Rosolovsky, 59IKristallografya/4l353

BrR
Chlorine
AgCIO,

Group VIIb

M49s
in Section

compound elsewhere
(Cl-O)

Silver chlorite,

Chlorine compounds in Section


[N-C(NH 2):NC1] 2 AgC10 4,C,H 6

B
see

Azobis-^-chloroformamidine, (N-Cl) Silver perchlorate-benzene, 1 : 1 addition compound, (Cl-O)

see

C 2H 4C1 2N 4 C 6H 6AgC10 4

GROUP
MnF
R=
2

VIIa
CRYST. **

Manganese difluoride

Four Mn-F Two Mn-F

= =

2-132 2-102

0-009 0-013 (Ti0 2 type ionic lattice)

58/AC/X/8

(**)

0056

W. H.
in

Baur, 58/AC/11/488

[MnF6 l6

(NH4 ) 2 MnF8
a

CRYST. **

V ;f
6

,S\
F

.MnFF

= =

2-12
1-85

0-01

l_ab* /_ab*

= =

92-0 92-8

0-4 0-2

M.S. 4/mmm (D th ) C.S. T (C,) The structure consists of infinite kinked strings of 0-104 0-077 R(h0l) RlQkn

MnF 6

octahedra sharing opposite vertices.

D. R.

Sears,

58/DA/X/l (**) 58/DA/19/1225

ReFOs
Re-O
1-692

Per-rhenyl fluoride
Re-F

ZFReO

0-003

1-859

0-008

109 31'

3m (C 3r)

J. F. Lotspeich, A.

59/JCP/M/13 16' Javan and A. Engelbrecht, 59/JCP/31/633

GROUP
BrFa
F
Br

VIIb

Bromine
F
Br-F
1-810

trifluoride
Br-F'
1-721

ZFBrF'
86-2
(I) (I)

F'

mm

(C 2e )

57/JCP/M/14

D.

W. Magnusson,

57/JCP/27/223

cryst. (at
Br-F'

125c)*
82-0, 88-4

Br-F
C.S.

= =
m

1-72
1-85,

/FBrF'
1-84

(C.)

M.S.

mm

(C 2V )
(II)

90 Main Vol. p. (II) 57/JCP/X/l (*) R. D. Burbank and F. N. Bensey, Jr., 57/JCP/27/981

M50s
t

Group
in
1-88 (error uncertain)
)

VIIb

[BrFJ-

BrF4]"

KBrF4
See also

powder
57/AC/X/l 56/AC/X/5

Br-F

C.S.

mmm (D ih

M.S. 4/m (D ih ) (square planar)

W. G.

Sly

S. Siegel,

and R. E. Marsh, 57/AC/10/378 56/AC./9/493

BrFs
?
.

Bromine pentafluoride
a *
e

(at

120 c)
/_ab

cryst. *

d' F

*
c
</!

F--^r,s7 F Br
6

</*

= = = =

1-68 1-82
1-81

= =

/ =

86-5 80-5

ZV

854

1-75

C.S.

M.S.

R=

in plane of symmetry for the molecule, d 1 and d 2 are perpendicular to this plane of symmetry. Consistent with a tetragonal pyramid having the bromine atom below the plane of the fluorine atoms. Hence the approximate M.S. is 4m (C
a, A, c lie

(Cs )

4K )

-184

57/JCP/X/l (*) Main Vol. p. 90 R. D. Burbank and F. N. Bensey, Jr., 57/JGP/27/981

BrH
Compound T-Br = 1414
00
(

Hydrogen bromide
studied
:

TBr
LI,

Ct>)

H. Jones and E.

56/JCP/I/2 Main Vol. p. 90 S. Robinson, 56/JCP/24/1246

" r
O-Br

SHORT-LIFE SPECIES

1-65

0-02

(r )

58/OS/UV/5
R. A. Durie and D. A. Ramsay, 58/Canad. J. Phys.136/35

Bra ]~

in

Trimethylammonium bromide perbromide, [N(CH3 )3 H] 2 [Br] [Br3


]

cryst

Br-Br

2-53,

2-54

(errors uncertain)

58/OS/X/0-9

C.S. oo (Coo)

C. Romers and E.

W. M. Keulemans,

58/Proc. k. ned. Akad.j61hjZA5

Bromine compounds in Section B


( CH 3)2 GO Br a G 6H 6' Br 2
>

Acetone-bromine, Benzene-bromine,

1 1

complex, (Br-Br) complex, (Br-Br)

see

C 3H 6Br 2

IC1
re

Iodine chloride
[2-3208
(

=
00

0-0005]
(I)

Ca>)
(I)

59/OS/I/l \cak. D. H. W.]

E. Hulthen, N. Johansson and U. Pilsater, 59/ Arkiv Fys./14/3l

h
b^C\

Group

VIIb

M51s
= Z>* = /.a* = l_ bx = /.*>" =
Ly

cryst.* (a-form)
a
b

\, CI
C.S.
1

X, CI
M.S.
1

y
(C x )

= = = =

2-37

"1

94-2
179-3
(or (<r (cr

2-44
3-00

V (a J
(cr

=
=

0-04)

178-6 102-3 84-6

3-08

0-02)

= = =

1-5)

2) 2)

(C t )

The

structure consists of molecules of IC1 belonging to

two non-equivalent

sets.

These

molecules are arranged in puckered zigzag chains.

0-18
(II)

Main Vol. p. 91 (II) 56/AC/X/7 (*) K. H. Boswijk, J. van der Heide, A. Vos and E. H. Wiebenga, 56/AC/9/274

IH
H-I
D-I

Hydrogen iodide

= =

1-60904
1-609

(r e )

(I)

56/PR/M/l

Compound
oo (Co,,)

studied:
(r e )

DI
(I)

(II) 57/OS/I/4 Main Vol. p. 92 M. Cowan and W. Gordy, 56/PR/104/551

(II) L.

H.Jones, 57/J. Mol. %rf./l/179

IF7
F
I

Iodine heptafluoride (orthorhombic form at

145c)

cryst. *

f^Aly^ ^""-I-"
J
C.S. 2 (C 2 )

I-F

1-71

(o-

0-04)

1-85 1-80
1-83

\
M.S.

mm

(C 8 )

on the point symmetry mm (C 2 ), would be pyramid with the I atom situated below the base of the pyramid, to which are added two more F atoms lying below the I atom. This is in marked contrast to the pentagonal bipyramid proposed from infrared and Raman spectra. 011 57/JCP/X/l (*) R. D. Burbank and F. N. Bensey, Jr., 57/JCP/27/981

The
five

idealised description of the molecule, based

F atoms forming a

tetragonal

[io3 ]
I-O

in
'

Cerium iodate, Ce(IOs ) 4

cryst. *

1-78

^OIO =

0-09

97-3

1-84
1-83

R=
I-O

C.S. 1 (Ci) 0-079

(The limits of error appear to be ct) (I) 56/AC/X/19 (*) M.S. 3m (C 3 ) (trigonal pyramid) (I) D. T. Cromer and A. C. Larson, 56/AC/9/1015

in Ce(IOs ) 4 ,H 2

cryst. **
97-02
(ct

1-82
1

(ct

0-02)

^OIO =
N(C 8 HB )4 I 7

0-3)

C.S.

(C x )

M.S. 3m (C 3r )

(II)

56/AC/X/8

(**)

(II) J.

Main Vol. p. 92 A. Ibers, 56/AC/9/225


cryst. **

I,

in

(at

17Sc)

I-I

2-735

(ct

0-003)

_ is composed of I ions with interstitial 2 molecules and of linear [I 3 ] [(C 2 5 ) 4 N]+ions. 0-14 (without light-atom contributions) 58/AC/X/0-31 (**) E. E. Havinga and E. H. Wiebenga, 58/AC/11/733

The

lattice

M52s
[Is ]-

Group

VIII

[ycryst. **

inN(C2 H5 )4 I 7 (at 175c)


II
2-904 (a

I-I

0-003)
is

R=

composed of I 2 molecules and linear [I 3 ]~ ions, with interstitial [(C 2 6 ) 4 N]+ions. 0-14 (without light-atom contributions) (I) 58/AC/X/0-31 (**) (I) E. E. Havinga and E. H. Wiebenga, 58/AC/11/733
structure

The

in Tetraphenylarsonium tri-iodide, (Cs


I-I
if

6 )4

AsIg

cryst. *

2-90

(o-

0-02)

l_lll
(II)

176-4

C.S. 2 (C 2 ) 0-11

M.S. 2m (C 2 )

59/AC/X/0-41 (*) Main Vol. p. 252 (II) R. G. L. M. Slater, 59/AC/12/187

[I B ]"

inN(CH3 )J6
kfc'

cryst.*

*>*

a
b

\
*

= = (a =

3-17
2-81

la^ % = /_ab =

95
174-5

0-015)

Shortest distance between I atoms of different ions

3-63 A.

R=

C.S. 2 (C 2 ) 0-13

M.S. planar, 2 (C 2 ), to within 0-09

57/AC/X/0-28 (*) Main Vol. p. 93 Broekema, E. E. Havinga and E. H. Wiebenga, 57/AC/10/596 J.

[i

in
See

N (c 2 H 5) 4
I

under

and

[I

]~

Iodine compounds in Section

B
see

C 5H 5N,IC1

CH 3 3N,Ij| C 4H 8 S 2 4 [C 4 H g Se 2 4 C 4H 12 N 2 [IC1 2
(
)

,I

,I
]

]2

Trimethylamine-iodine, 1 : 1 complex, (I-I) Iodine-1 : 4-dithian Iodine-1 4 diselenan Piperazinium bisdichloroiodide, (I-Cl) Pyridine-iodine monochloride, 1 1 complex, (I-Cl)
: :

C 3H 9 I 2N
4
I

see

jC 4 H g I 4Se g C 4H 12 C1 4 2N 2 see C H C1IN B 5

H g I 4S 8

GROUP
FeCl 2

VIII

Iron(n) chloride tetrahydrate, FeCl 2 ,

4H2
/_ab*

cryst. **

OH
b CI.

H 2 0*

FeC^
HjO

a
,

bl
2

7>OH

62

= = =

2-38
2 09 2-59
-

(o-

(" (o-

= = =

0-008) -036 ) 0-024)

81

C.S.

R=

(Q) 01 26
1

M.S. 2/m (C ah )
B. R. Penfold

59/AC/X/ll (**) and J. A. Grigor, 59/AC/12/850

CoR
[FeCl4 ]Fe-Cl Gl-Fe-Cl
C.S.

Group

VIII

M53s
cryst. *

in Tetraphenylarsonium tetrachloroferrate(ni)

= =

2-19 0-03) (o114-5 and 107-0

(a

1-5)

(S A ) for [As(C 6

5)

]+ ions 4

and

Tetrahedral [FeCl 4 ]~ and [As(C 6 0-18 0-12 R(hkO) R(h0l)

for [FeCl 4 ]- ions.

6 ) 4]

+ ions alternate in the lattice.

B.

57/JPC/X/0-3 () Zaslow and R. E. Rundle, 57/J. Phys. Chem./61/490

FeF,
Four Fe-F

Iron difluoride

CRYST. **

Two Fe-F R = 0-056


FeF,

= =

2-122
1-993

0-009 0-013

(TiO g type

ionic lattice)

58/AC/X/8

(**)

W. H.

Baur, 58/AC/11/488

I.KI31.

Fe-F

1-92

C.S. 3 {C u )

M.S. m3m (O h ) 57/AC/X/9 (*) M. A. Hepworth, K. H. Jack, R. D. Peacock and G. J. Westland, 57/AC/10/63

Iron compounds in Section


Fe(CO) 4H 2 C 4H 10Fe 2N 4O 4S 2 Fe(CO) 5 Fe(C B H 5 ) 2 Fe 2 (C 5H 5 ) 2 (CO) 4 Fe(C 8 H 7 C- 2 ) 8 Fe(C e H B -CO-C 5H 4 ) 2
[(C 6

B
j

8 ) 4 As]

[FeCl 4 ]

Iron carbonyl hydride Roussin's red ethyl ester Iron pentacarbonyl Ferrocene Dkyc/opentadienyliron tetracarbonyl Trisacetylacetonatoiron(m) Dibenzoylferrocene Tetraphenylarsonium tetrachloroferrate(in)

C 4H sFe0 4
see

C 5FeO, C j H j Fe Ci 4Hi Fe 2 O 4 see C 16 H 21 FeO,


see
see

<C 84H 18 FeO s

C 24H g0AsCl 4Fe

CoBrH8 Ns

Co(NH3 )3 (NOa ) 2 Br
NO!
NHj

CRYST. *

ojN-^r

0-^
c*

NH,

= = b* = NM) =
a
51

2-45 1.98

h98
1-25, 1-22

cs c*

N*-0

= = = =

1-98 1-99 1-99


1-25, 1-24

Br

R=

C.S. 1 (C t ) 0-147

M.S.

(C t )

58/BCSJ/X/l () Y. Komiyama, 58/BCSJ/31/26

CoF2
Four Co-F

Cobalt difluoride

CRYST. **

Two Co-F

= =

2-046 2-032

R=

0-009
0-013

(TiO 2 type

ionic lattice)

58/AC/X/8

(**)

0-043

W. H.

Baur, 58/AC/11/488

CoF8
Co-F as. 3 (C)
1-89

Cobalt trifluoride

CRYST. *

M.S. m3m (O h ) M. A. Hepworth, K. H. Jack, R. D. Peacock and G. J.

57/AC/X/9 ()
Westland, 57/AC/10/63

M54s
[CoH12
Co-O =
6

Group
]*+

VIII

[CoH]2 Oe ]*+
CRYST. 57/OS/X/3
T.
S.

[Co(H 2 0) 6 p+ in [Co(H2 0) 6 ] [GeF]

1-93 (error uncertain)

Khodashova, 57 IKrystallografiyal2l609

Cobalt compounds in Section


[Co(NH 2 -C 2H 4NH 2) 2Br 2]+

B
bromide hydrobromide H leBr 2 CoN 4 ] +

in franj-Dibromobisethylenediaminecobalt(n)

[Co(NH 2 -C 2H 4 -NH 2 ) 2Cl 2]+


Co(C 3H 6NS 2) 2NO
[C 6

see [C 4 dihydrate, (Co-Br), (Co-N) in <ranj-Dichlorobisethylenediaminecobalt(m) chloride,

]+ see [C 4 (Co-Cl), (Co-N) 16 CI 2 CoN 4 Bis-(JVjV-dimethyldithiocarbamato)nitrosylcobalt(n), (Co-S)


see

C 6H 12 CoN 3OS 4 C 10H 10Cl 2 CoN 2

H 24CoN

]-

in

Sodium D-trisethylenediaminecobalt(iu) (Co-N)

chloride hexahydrate,

Co(C 5H 5N) 2 Cl 2
[C 10
2

H 12 CoN O 8]2 ) 2J

see a-Dipyridinecobalt dichloride in ammonium ethylenediaminetetra-acetatocobaltate(m)

Co(C 5H 7

Co(C 5H 7 2) 3 Co 2 (C 6H 5 -C:C-C 6H 5 )(CO), Co(C 5H 5N) 4 Cl 2 C 46H B8CICoN 6 ]S C 83H 88 CoN 14 14P

Co(CH 3 -C 6H 4 -NH 2) 2Cl 2 Co(CH 3 -C 6 H 4 -NH 2 2 I 2


)

2H 2

dihydrate, (Co-O), (Co-N) Bisacetylacetonatocobalt dihydrate,

(Co-O)

see

Di-/?-toluidinecobalt dichloride, (Co-Cl)


Di-/>-toluidinecobalt di-iodide, (Co-I)

C 10H 14 CoO 4,2H 2O see C 14 H 18 Cl 2 CoN 2 see C x 4 H 1 8 CoI 2N 2


jeC 1BH 21 CoO,

Trisacetylacetonatocobalt,

(Co-O)

see C 20 Diphenylacetylenedicobalt hexacarbonyl, (Co-Co) 10 Co 2 O,, see C 20 Tetrapyridinecobalt dichloride, (Co-Cl), (Co-N) 20 Cl 2 CoN 4 Vitamin B 12 hexacarboxylic acid, degradation product, (Co-N), (Co-Cl)

Vitamin B 12 (Co-N)
,

NiF2
FourNi-F

Nickel difluoride

CRYST. **

Two Ni-F =

2-018 1-986

R=

0-009 0-013

(Ti0 2 type

ionic lattice)

58/AC/X/8

(**)

0-059

W. H.
in

Baur, 58/AC/11/488

[NiF6 pNi-F

Rb NiF
2

CRYST. **

1-70 5

C.S.

m3m (O h)

M.S. rr&m {O h ) (octahedral) H. Bode and E. Voss, 56/.

56/OS/X/6
anorg.

(**)

am./286/136

Nickel compounds in Section


Ni(CN) 2NH 3 ,JH 2 Ni(NH 3 ) 3 (NCS) 2 Ni(NH 3 ) 4 (NCS) 2

B
see

C2
Amminonickel(n) cyanide (hydrated), (Ni-N)
Triamminodithiocyanatonickel, (Ni-N), (Ni-S) Tetra-amminodithiocyanatonickel, (Ni-N)
Bisthioureanickel thiocyanate, (Ni-N), (Ni-S)

C 2H 3N 3Ni,iH aO see C 2 H N NiS 2 9 8 see C 2 H 12N 6 NiS 2


see C 4 H 8 N 6 NiS 4 C 4H 16 Cl 2N 8NiS 4

Ni[(NH 2 ) 2CS] 2 (NCS) 2 Ni[(NH 2 ) 2CS] 4Cl 2


Ni(C B H 5 )NO Ni[C 2H 4 (NH 2) 2 ] 2 (NCS) 2 Ni(C 4H 7N 2
2) 2

Tetrakisthioureanickel chloride, (Ni-Cl), (Ni-S)


cj>c/oPentadienylnickel(i) nitrosyl,

see

(Ni-N)

*C BH 5NNiO
see

Bisethylenediaminenickel(n) di-isothiocyanate, (Ni-N)

C 6H lgN 6NiS 2

NiN(CH 2 -CH 2 -NH 2) 3 (SCN) 2 2:2':

see C 8 Nickel dimethylglyoxime, (Ni-N) 14 2" Triaminotriethylaminenickel(n) thiocyanate, (Ni-N)

H N 4Ni0 4

see

C 8H 18N 6NiS

[RuH]3 Ns

p+

Group

VIII

M55s

NiC 10H 14N 2O 8 ,H2O


Ni(C 5H 7
2) 2

Dihydrogen ethylenediarninetetra-acetatoaquonickel (n) see (Ni-O), (Ni-N) Bisacetylacetonatonickel (n) , (Ni-O)

see

C 10H 16N 2NiO e C 1 H j 4NiO 4

C 12
Bistriethylphosphinenickel(n) dibromide, (Ni-Br), (Ni-P)
see

Ni[(C 2H 5 ) 3 P] 2Br a

C 12H 30Br 2NiP 2

Ni(C 7 H 8 N0 2 ) 2 Ni(C 7 H 6 NO) 2 Ni[C 3 H 7 ) 2 NCS 2 ] 2 Ni(C 8 H 8NO) 2

Nickel (n) salicylaldoxime, (Ni-N), (Ni-O) Bis-salicylideneiminatonickeKii), (Ni-N), (Ni-O) .AW-Di-n-propyldithiocarbamatonickel(ii), (Ni-S)

eC 14H 12N 2Ni0 4 see C 14 H 12 N 2 NiO a C 14H 28N 2NiS 4


C 18H 18N 2Ni0 2
C 20H 20 Cl 2N 4Ni C 22H 20N 6NiS 2

C,,
Bis-(JV-methylsalicylideneiminatonickel(ii), (Ni-N), (Ni-O)

C2o
Ni(C,H,N) 1 Br,
Ni(C 5 H 6 N) 4 Cl a Ni(C 5 H 5 N) 4 (NCS) 2 C 32H 38N 4Ni
Tetrapyridinenickel(il) dibromide, (Ni-Br) TetrapyridinenickeKii) dichloride, (Ni-CI), (Ni-N)

C 20H 20Br 2N 4Ni


see

Tetrapyridinenickel(n) dithiocyanate, (Ni-N)

see

Nickel etioporphyrin(n), (Ni-N)

[RuCl4 HN0 2 ] 2 -

in

Ammonium tetrachlorohydroxonitrosoruthenate

CRYST.

Ru-Cl
CI

2-35

;Ru:

CI-

Ru-N Ru-O

2-04 2-03
1-13

"CI

N-O
M.S.
1

0-02 0-05

0-04 0-07

OH
C.S.
1

(CO

(C x )

59/OS/X/6
N. A. Parpicv and M. A. Porai-Koshits,

(*)

59/AVjtf/aoro/y>a/4/30

RuF3
Ru-F

Ruthenium

trifluoride

CRYST. *

1-98

C.S. 3 (Q)

M.S. rr&m (O h )

57/AC/X/9

(*)

M. A. Hepworth, K. H. Jack, R. D. Peacock and G. J.

Westland, 57/AC/10/63

[RuH 13 N5
Ru-N(NO)

]*+
2-23 2-07
1-98

in

Ru-N(NH 3) =
Ru-O (OH) N-O(NO)
C.S.
1

[Ru(NH 3 ) 4 (NO)(OH)]Cl 2 /RuNO =150

CRYST.

= = =

114

(error uncertain)

M.S. Octahedral co-ordination The Ru atom occupies the centre of an octahedron, the four NH 3 groups located in a square, and by OH and
(C t )

vertices of which are occupied

by the

NO

groups in the ira?w-position.

R(h0l)

0-224

R(0kl)

0-207
'

57/OS/X/4

G. B. Bokii and N. A. Parpiyev, 57 \Krystallografiya\l\m\

Ruthenium compound elsewhere in Section


[RuH 13N 5
]*+ 2
in

[Ru(NH 3 ) 4 (NO)(OH)]Cl 2

(N-O)

M56s

Group

VIII

RhF,
in Section

Ruthenium compound
Ru(C 6H 8) 2
Ruthenocene

B
jC 10H 10Ru

Rh^a Rh-F

Rhodium

trifluoride

crvst. *

1-98

C.S. 3 (C 3l )

M.S. m3m (0 h M. A. Hepworth, K. H.Jack, R. D. Peacock and G.J.


)

57/AC/X/9

(*)

Westland, 57/AC/10/63

PdFg
Four Pd-F = 2-155 (Ti0 2 type ionic

Palladium difluoride Two Pd-F = 2-171


lattice)

powder
58/AC/X/14

(*)

N. Bartlett and R. Maitland, 58/AC/l 1/747

PdF8
Pd-F

Palladium trifluoride

cryst. *

2-04

C.S. 3 (C 3< )

M.S.

M.

m3m (O h ) 57/AC/X/9 (*) A. Hepworth, K. H.Jack, R. D. Peacock and G.J. Westland, 57/AC/10/63

Palladium compounds in Section B


Pd(C 6H 10N 2 )Cl 2 Pd 2 [(CH s) 3As] 2Br 4 Pd(C 4H 7N 2 2 ) 2 Pd(C 10H 18As 2 ) 2 I 2
Dimethylpiperazinepalladium(u) dichloride, (Pd-Cl), (Pd-N)
Bis(trimethylarsinedibromopalladium(n)
),

(Pd-As), (Pd-Br)
see

Palladium dimethylglyoxime, (Pd-N)

C 8H 14N 4

4 Pd

Bis-o-phenylenebisdimethylarsinepalladium(n) di-iodide, (Pd-As), (Pd-I)


see

C aoH 88As 4I 2 Pd

OsF6
Os-F

Osmium

hexafluoride

(1-830)

Octahedral symmetry established

m3m

()

58/OS/E/3 V. Schomaker, M. Kimura and B. Weinstock, quoted by B. Weinstock and J. G. Malm, "Proceedings of the second U.N. international conference on the peaceful uses of atomic energy," Geneva, 58/28/125

[OsF.]-

inKOsF

POWDER

'

a b

*>.

/c

>:Os\
f

c/
-

1-82

2-66

2-48

F<^r---\-\->.

{error uncertain)

R=

G.S. 3 (C 3i )
' 03

M.S. 3 (C 3( ) (distorted octahedron) A. Hepworth, K. H. Jack and G. J. Westland, 56/J.


-

56/OS/X/4
Inorg. Mucl. Chem./2/79

PtN4 S4

Group

VIII

M57s

0s04
Symmetry
in vapour:

Osmium
43m (T a)

tetroxide
99 56/JCP/I/13 Main Vol. p. N.J. Hawkins and W. W. Sabol, 56/JCP/25/775

IrF,
Ir-F

Iridium trifluoride

CRYST. *

2-01

C.S. 3 (C M )

M.S. m3m (0 h ) M. A. Hepworth, K. H. Jack, R. D. Peacock and G. J.

57/AC/X/9

(*)

Westland, 57/AC/10/63

IrF, Ir-F

Iridium hexafluoride

(1-833)

Octahedral symmetry established

m3m (0 A)

100 58/OS/E/3 Main Vol. p. V. Schomaker, M. Kimura and B. Weinstock, quoted by B. Weinstock and J. G. Malm, " Proceedings of the second U.N. international conference on the peaceful uses of atomic energy," Geneva, 58/28/125

PtCl4
Pt-Cl

Platinum tetrachloride

POWDER
58/OS/X/2

2-26

(errors uncertain)

C.S. 3 (C 8 )

M.S. 43m [T d ) (tetrahedral)

M. T.

Falqui, 58/Ann. aim./48/1160

Ptg Cl4 N4

12

in Magnus's green salt,

Pt(NH3 )4 PtCl4

CRYST. *

ci.

.a
;pt;

CI"**

NH

H,N- -Pt / NH

NH,

= 2-34 (a = 0-005) = 0-025) = 2 06 Pt---Pt = 3-25 The CI and NH 3 groups are staggered.
Pt-Cl

Pt-N

(o-

R=

M.S. 4/m (C 4 ) C.S. 4 (C 4 ) or 4/m (C 4ft ) 0-105 for terms for which the Pt contribution is zero

57/JACS/X/3

(*)

M.

Atqji, J.

W. Richardson and R.

E. Rundle, 57/JACS/79/3017

PtN4 S4

Platinum tetrathionitrosyl, Pt(SN)4


a1
b1 b2

CRYST. *

i^S
Pt

S.

6' 1

b3

= = = =

2-25
1-66 1-59
1-52

"N
|i

A" 1 ' 1 =

2-15 86-9
103-8 120-9 112-5 115-7

Za^ 1 = /_bH 2 = /_b 2 b 3 = Z.bh 1 = /_ch 2 =


(planar)
I.

89-5

= = A6 = 48 = 2 = c /_a 2c 2 = Z.aH* = Z_b*b 5 = /JH* = /_b*c 2 = Z.aW =


a2
ft

2-23
1-43

1-58 1-67

2-03 89-9

98-9 135-3
102-4 113-7

93-9

R =

C.S. 1 (Cj) 0-17

M.S.

(C,)

58/OS/X/5

(*)

Lindqvist and J. Weiss, 58/J. Inorg. Mel. CAem./6/184

M58s
Pto2
Pt-O

Group

VIII

Pt02
cryst.
57/OS/X/2 N. A. Shishakov, 57 IKrystallograJiya/21689

Platinum (iv) oxide

1-9 {error uncertain)

Platinum compounds in Section


[Pt(C 2 [Pt(C 2

H 4)Cl 3]K,H H 4 )Br 3 ]K,H

2 2

or-Pt(NH 3 ) 2 (SCN) 2 fr<ww-Pt(NH 3 ) 2 (SCN) 2 Pt[(CH 3 ) 2N]Cl 2 (C 2H 4)


Pt(C 4 7 N 2 2 ) 2 Pt[C 2 H 5 ) 3 P] 2 BrH

Zeise's salt, (Pt-Cl) see [C 2 Potassium ethylenetribromoplatinate(n) monohydrate, (Pt-Br) see [G 2

H 4Cl 3Pt]H
4

Diamminoplatinum(n) dithiocyanate (Pt-N), (Pt-S) Diamminoplatinum(n) dithiocyanate, (Pt-N), (Pt-S)

see see

C 2H 6 N 4 PtS 1 C t H t N t PtS t

Br 3 Pt]-

franj-Dichlorodimethylaminoethyleneplatinum(n), (Pt-Cl), (Pt-N)


see

Platinum dimethylglyoxime, (Pt-N)

see

C 4H 10C\^Pt C 8H 14N 46 4Pt

Bistriethylphosphinehydrobromoplatinum(ii), (Pt-Br), (Pt-P)

G 18H S8 Pt 2 C 20H 42Cl 2N 2P 2Pt 2S 2 C 24H 48


4 Pt 2

C 12H 31BrP 2 Pt
Ethyl (trimethylplatini)acetoacetate dimer, (Pt-O)
Dichlorobistripropylphosphine-)Lija'-dithiocyanatodiplatinum(ii), (Pt-Cl), (Pt-N), (Pt-P), (Pt-S)

Trimethyl-4

6-dioxononylplatinum(rv) dimer, (Pt-O)

CCLNO,
SECTION
B.

C,

59s

ORGANIC (CARBON-CONTAINING) COMPOUNDS


in
a

CAgNS
S-S--C
b
e

NH

Ag(SCN) 2

cryst. *

i
Ag
C.S.
(Okl) (lkl)
(2kl)
1

= = =
1

2-474
1-599
1-241

0-02
0-11

0-197

The
M.S.

crystal does not contain

complex ions [Ag(SCN) 2 ] - but


ions.

AgSCN

molecules,

[SCN]-

ions,

and [NH 4 ]+

= = =

(C x ) 0-115 0-166 0-240

(CJ
57/AC/X/0-27
I.

(*)

Lindqvist and B. Strandberg, 57/AC/10/173

CAgNS
v

Silver thiocyanate

cryst. **
(or

Ag-S
\
s

Ag N-C-S \

Ag-N C-N
C-S

= = = =

2-428 2-223
1-186

(a
(<r

1-636
=.

(a 103-8

= = = =

0011)
0-028)

0068)
0-029)

Z.AgS---Ag

as.

(c,)

Endless chain structure.


the atoms
is

The atoms AgNCS

S AgNCS are not

collinear, the deviation occurring

are collinear within experimental error, but mainly at the Ag atom which

displaced in a direction perpendicular to the plane of the chain.

0-127 (3-dimensional)
I.

57/AC/X/0-30

(*)

Lindqvist, 57/AC/10/29

CC1N
C-Cl

Cyanogen chloride
1-57 1-16 3-01

cryst. *

C-N
N-Cl
C.S.

= = =

0018
0-020
0-02

mm

(Ciiv)

M.S.

oo (C^,,)

(Infinite linear chains)

103 56/AC/X/0-29 (*) Main Vol. p. R. B. Heiart and G. B. Carpenter, 56/AC/9/889

CC1 2 F2
C-Cl
1-78

C-F

Dichlorodifluoromethane ^ClCCl ZFCF

002

1-34

Also CI- --F

0-02

109-5

108-5

2-555 to 2-560

mm

(C 2V )

103 56/JCP/E/4 Main Vol. p. R. L. Livingston and D. H. Lyon, 56/JCP/24/1283

CC1 3 N0 2
Consistent with

Trichloronitromethane (chloropicrin)

C-Cl
1-75

C-N

N-O

Z.C1CC1
110-8

Z.ONO
3
127

0-01
1.

1-59

is

0-03

1-21

Assumptions:

N-O

bonds equivalent.

2.
3.

C-N bond

symmetry

axis of each group.

Free rotation.

57/JCP/E/2 (supersedes 46/PR/E/l

Main

Vol. p.

M 104)

(C,)

W. M.

Barss, 57/JCP/27/1260

M
C|

60s

C,

CF,
SHORT-LIFE SPECIES

Spectroscopic evidence indicates that the radical

is

non-linear

mm

(Cat.)

50/PR/UV/l
P. Venkateswarlu, 50/PR/77/676

CCl 6 Si
Cl 8 C-SiCl s

Trichloromethyltrichlorosilane
Si-C
Si-Cl

C-Cl
1-770

ZSiCCl

/CSiCl
1

0-027

1-93

0-04

2-01

0-01,
0-01

108-5

<A/
0-04

108-0

C-C1>*

<A'*Si-c>* \A'"Si-C/

0-02 0-01 ? Barrier to rotation also given

~ 0-04

0-05

3 (C)

58/JCP/E/3 Y. Morino and E. Hirota, 58/JCP/28/185

CF3 I
C-F
1-340

Trifluoroiodomethane
C-I

ZFCF

The 3m (C)

-003 0-021 0-031 Born approximation was not used

4- 0-009

2-135 1M Z

108-4

1-4
l-9

C.

Wong and

58/JCP/E/l Main Vol. p. 105 V. Schomaker, 58/JCP/28/1010

CHC1 8
C-H
1-073
(ass.)

Chloroform
C-Cl
1-762

ZC1CC1
110-9

56/JCP/M/3

Main

Vol. p.

M 106

3m (C)

P. N. Wolfe, 56/JCP/25/976

CHFO
O

Formyl fluoride

Results consistent with

C-H

C-F
(1-345)

\
The molecule
is

C-O
(1-190)

Z.FCO
(121 6')

ZFCH
(11814')

(1-093)
to

shown

be planar.
P. Favero,

A.

M.

59/JCP/M/12 Main Vol. p. 106 Mirri and J. G. Baker, 59/JCP/31/566

CHN
HCN
C-H(r,)f
1-06317
t

Hydrogen cyanide
C-N(r)t
0-00005
see

1-15535

0-00006

For definition
(Coo.)

paper.

58/JCP/M/6

Main Vol. p. 106 C. C. Costain, 58/JCP/29/864


SHORT-LIFE SPECIES

CHO
C
Electronic state

/ \O H

C-H
1-07 1-08

C-O

/HCO

0-003

A 2A"77

2 A'

(ground

state)

0-01 0-02

(ass.)
(ass.)

1-183

1-198

0-010

180 119-5

59/OS/UV/7
See also

D. A. Ramsay, " Advances in Spectroscopy," Ed. H. Publishers, N.Y., 1959, page 1 G. Herzberg and D. A. Ramsay, 55/PRS/A233/34

55/PRS/UV/l Main Vol. p. 107 W. Thompson, Interscience

[CH 2 N 4

p-

Q
is

M
linear or bent.

61s

CH,
It

SHORT-LIFE SPECIES
established definitely whether the radical
is

was not
it is

If the radical

linear, r

(C-H)
140,
r

If

bent,

Z.HGH =

1-029 1-034 (C-H) = 1-071

59/OS/UV/5
G. Herzberg and J. Shoosmith, 59/JVato/183/1801

CH

ClSi 2
(Cl 3 Si)
2

Hexachlorodisilylmethane

CH 2
C-Cl
1-76 (ass.)

C-C
1-54 (ass.)

Si-C
1-88 (ass.)

Si-Cl 2-00

ZClSiCl
0-02

109-5

2
108)

Also assumed

valency angle of carbon

109-5

Almost

free rotation.

57/BCSJ/E/l (supersedes 52/JCSJ/E/2

Main

Vol. p.

M.

Yokoi, 57/BCSJ/30/100

CH
C-F

F2
1-093 (ass.)

Difluoromethane
1-36

C-H =

,,/HCH /_FCF

= =

10928'
108-5

(ass.)

mm

(C 2l) )

59/OS/I/4

Main

S. P. S. Porto, 59/J.

108 Vol. p. Mol. Spect.13/248

CH 2N
C-H

Diazomethane
C-N
1-32

N-N

1-07 to 1-08 (ass.)

ZHCH
127-5176-0
127
2-442

56/JCP/I/7

Consistent with
1-08 1-12

58/OS/M/4

Main

Vol. p.

109

Additional information

C-N + N-N

0-005

2m (C 2s )

W. H.

Fletcher and T. P. Garrett, 56/JCP/25/50 A. P. Cox, L. F. Thomas and J. Sheridan, 58/JVator/181/1000

CH 2 N 2
ZHNH
120

H NC
2
is

Cyanamide

The molecule
(ass.)

planar.

N-H
0-93

a 1-328

1-178

Lengths corresponding to other assumed values for /_

HNH are given in the paper.


59/OS/M/2
J. Sheridan, 59/Proc. Chem. Soc/155

mm

(C 2 )
J.

K. Tyler, L. F. Thomas and

[CH 2 N4

]*-

in Dipotassium salt of methylenebis

CRYST. **

nitrosohydroxylamine
a1

a*

O^
C.S. 2 (C 2 )

Hi

O
'N

= = = =

1-323 1-266
1-512

(o(or (o(cr

1-297

= = = =

0-006) 0-004)
0-007)

/_ah
l_bc

Z.a 2 c

0-004)

/_aH
Z.CC
1

N^,
O-

= = = = =

117-2

113-8 128-8 110-2 104-9

(cr

0-004)

(intramolecular)

O =

2-566

M.S. Each half of the molecule {a x a 2 bc) is planar to within 0-023 A only, with maximum deviation of 004 A by N (b, c). The dihedral angle between the planes is 75-1 . The deviation from planarity is attributed to repulsion between the two O atoms. 59/AC/X/0-26 (**) R(hkl) = 0-09 (non-observed reflections omitted) J. H. Bryden, 59/AC/12/581

62s

Cj
in Hydrazine salt of 5-aminotetrazoIe
Hl
*\

[CH 2 N 5 ]cryst.
*

[CH 2 N6 ]

a1

"'

a*
2

/ XN N
x

a3
A1 A2 63

fcJ\

/fr

= = = = = =

1-403 1-318 1-302 1-356 1-295

(<r (o-

(a
(<7

(a

1-346

(a

= = = = = =

0-007) 0-006) 0-008) 0-008)

Za 1 * 2 =

121-5 103-4 109-6 109-0 104-8

0007)
0-006)

N-jj-N
C.S.
1

= l_bW = l_b*b 3 = /_b 3 a 3 = Z.a 3 a 2 = /_a 3 a x =


/_a*b l

113-2
125-3

(C,)
(C,) (planar)

M.S.

with

maximum

various resonance forms 0-11 R(hk0), R{hkl)

see original

deviation of 0-008 A. paper.

For discussion of hydrogen bonding and

J.

58/AC/X/0-2 (*) H. Bryden, 58/AC/11/31

CH O
a

C-H
(1-12

c-o

Formaldehyde Z.HCH

0-01)

(1-21

0-01)

(118

2)

(I)

See also (II)

51/PR/M/ll 58/OS/M/9

mm

(C lv )
(I)

Main
(II)

Vol. p.

109

R. B. Lawrence and M. W. P. Strandberg, 51/Phys. G. Glockler, 58/J. Phys. am./62/1049

/te/./83/363

CH

Formic acid
O'

C-H =

1-085
1-245
1-312 0-95

/ H \OH
Planar molecule:

= C-O = O'-H = O O' =


C-O'
(C,).

2-261

0-020
0-002

/OCO' =
Z.COH =

124-3 107-8

0-2 V

0-002 0-020

0-004

Barrier to rotation also given.

57/JCP/M/5

58/JCP/T/4

Main

Vol. p.

109

R. G. Lerner, B. P. Dailey and J. P. Friend, 57/JCP/26/680 R. Trambarulo, A. Clark and C. Hearns, 58/JCP/28/736

CH

3
is

SHORT-LIFE SPECIES

62m (D 3h ) symmetry

shown

deviations from planarity of 10


(I)

15 are not excluded.

to

be supported by previous electron spin resonance observations; but (I) 59/JCP/QJ1


See also (II) 58/OS/Q./1

M.

Karplus, 59/JCP/30/15

(II)

T. Cole, H. O. Pritchard, N. R. Davidson and H.

M. McConnell,

58/Afo/.

P^./l/406

CH BF
3

Methylboron fluoride
57/JCP/M/3
consistent with

110 42/JACS/E/6 Main Vol. p. R. E. Naylor, Jr., and E. B. Wilson, Jr., 57/JCP/26/1057

CH

Br
From
observations

Methyl bromide
on

C-H
1-0954
r,

CD 3Br
/_HCH
[11138']

C-Br
1-9388
see

/HCBr
10714'

values

paper for

definition.

58/JCP/M/6

3m (C 3 )

Main Vol. p. 1 10 C. C. Costain, 58/JCP/29/864

CH

F3 Si

Cj

M
/.HCSi
ZBrSiBr
109-5

63s

CH

Br3 Si

Methyltribromosilane
C-Si
1-93 (ass.)

CH 3-SiBr 3
C-H
1-09 (ass.)

Si-Br
2-17

0-03

109-5

(ass.)

Assumed

that the methyl

and

tribromosilyl groups are staggered.

3m (C 3o )

57/BCSJ/E/l supersedes 49/JGP/E/3

M.

Main Vol. p. 110 Yokoi, 57/BCSJ/30/100

CH

C1
From
observations

Methyl chloride (chloromethane)


on

CD 3 G1

C-H
1-0959
r,

C-Cl
1-78123
see

ZHCH
[11052']

ZHCC1
1080'

values

paper for

definition.

58/JCP/M/6

3m (C 3 )

Main Vol. p. 1 1 C. C. Costain, 58/JCP/29/864

CH 3 F
CH 3F
C-H
1-105

Methyl fluoride fluoromethane)


(

C-F
1-385 (ass.

ZHCH
from

ZHCF
109 02'

CD 3F)

10954'

CD 3F
C-D
1-104

C-F
1-385

ZDCD
11020'

ZDCF
108 35'
(I)

3m (C 3 )

56/JACS/I

M/l

CH 3F
C-F
0001
1-3852,

C-H
1-106

ZHCH

0-00005
110-0

ZHCF
[108-9]

0-05

CD 3F
C-D
1-J01 4 1-100

C-F
0-001
7

ZDCD
(ass.) (ass.)

ZDCF
0-05
[108-7] [108-6]
(II)

0-001

1-3852, 1 -3862 7

110-15 110-30

0-05

3m (C 3 )

56/JCP/I

r,

C-H
values
see

C-F
1-3836

ZHCH
[11028']

M/2

ZHCF
108 27'

paper for definition.


(I)

3m ( C 3v)
(II) F.

W.

(III) 58/JCP/M/6 Main Vol. p. 112 and L. Parts, 56/JACS/78/2358 A. Anderson, B. Bak and S. Brodersen, 56/JCP/24/989

F. Edgell

(III) C. C. Costain,

58/JCP/28/864

CH

3I

Methyl iodide (iodomethane)


From
observations

on

CD 3 I

C-H
1-0958
r,

C-I
2-1387
see

ZHCH
[11150']

ZHC1
10658'

values

paper for

definition.

3m (C 3V )

58/JCP/M/6

Main Vol. p. 1 12 C. C. Costain, 58/JCP/29/864

CH

F 3 Si
Si-C
1-841

Methyltrifluorosilane
Si-F

C-H
112 0-02 3m (C 3 )

ZHCH
110-5

ZFSiF
3
107-3

0-015

1-572+0-006

58/DA/E/2 Main Vol. p. 112 R. H. Schwendeman, 58/DA/18/1645

64s

Cx

CH3NO

CH3NO
H

Formamide

\N / / \O H
m
(C.)

C-H = C-O = C-N =


1-036

1-094
1-243 1-343

N-H =

^HNH =
,/NCO = Z.NCH =

0-025

120

(ass.)

0-995 118-98 123-58 103-9

0-025 0-007
0-007 0-007

Molecule assumed planar

0-50 0-35 1-2 N-H = N-D (ass.)


Molecule shown to be planar
1 12 57/JCP/M/6 Main Vol. p. A. Kromhout, 56/JCP/25/34 Kurland and E. B. Wilson, Jr., 57/JCP/27/585

56/JCP/OJ1
R. J.

W. G. Moulton and R.

CH

NSi

Silyl

cyanide

H 3 Si-CN
Si-H
(1-47 (ass.)
)

Si-C
(1-848)

C-N
(1-156)
J.

ZHSiC
(108
(ass.) )

60/OS/M/l

Sheridan and A. C. Turner, 60/Proc. Chem. Soc/21

CH3N3
N-

-N'N'

/ C

Methyl azide C-N N-N' C-H 1-47 0-02 1-24 001

N'-N* 1-12 0-01

/CNN'
120

59/DA/E/l Main Vol. p. 1 13 C. N. R. Rao, 59/DA/19/968

CH

Methane
1-093
See also (II) 35/JCP/I/l
(I)
;

C-H =

(I)

43m (T d)
H. C.
(II)

(III)

57/JCP/I/2 36/PRS/I/l

Allen, Jr.,

and E. K.

Plyler,

57/JCP/26/972

N. Ginsburg and E. F. Barker, 35/JCP/3/668 (III) W. H. J. Childs, 36/PRS/A153/555 (IV) 59/OS/R/2 (C-H = 1-0938) (IV) B. P. Stoicheff, " Advances in Spectroscopy," Interscience Publishers, N.Y., 1959, page 142 113 (V) 57/OS/R/l Main Vol. p. Compound studied, CD 4 C-D = 1-092 3 (V) G. G. Shepherd and H. L. Welsh, 57/J. Mol. Spect.il/277 43m (r d)
:

CH 4 FjSi
CH SSiHF,
C-H = Si-C = Si-H = Si-F = F---F =

Methyldifluorosilane
1-090
1-833
(ass.)

1-474
1-583

2-541

0-002

0-005
0-002
0-001
bisecting

= = /.FSiC = ZHCH =
/FSiF
/.CSiH

106-7 116-2

109-8

0-5
1

0-5

108

(ass.)

Barrier to rotation given.

Molecule has plane of symmetry through

H-C-Si-H

/HCH and

,/

FSiF.

(C.)

58/JCP/M/l
J.

D. Swalen and B. P.

Stoicheff,

58/JCP/28/671

CH 4 N

Q
Urea

65s

CH 4 N O
a

cryst. **

H
I

N-H*

C-O
1-243

C-N

N-H 1
0007
0-988

o-c

/ \N-H
H
I

N-H 2

0-006
ZHiNC
119-8

1-351

0-020
0-3

0-995

0-007
0-3

ZHNH
2

/H NC
2

ZNCO
121-5

^NCN
117-0

122-1

0-8

118-1

0-9

For additional information,


C.S.

see

paper.

57/AC/N/2
(C iv )
J. E.

(**)

Main

(C,)

M.S.

mm

Planar including

H atoms.
S.

Vol. p.

14

Worsham, Jr., H. A. Levy and

W.

Peterson, 57/AC/10/319

CH 4 N 2
OH
b
1

Formamidoxime

CRYST. **

\ C-^-NA
6
'

A2
c
(cr

H
C.S.

= = = =

1-330
1-301

/_bH* /_bh
(<r

1-414
0-01)

= = =

12721' 10931'
0-6)

M.S. molecular planar, m (C,) to within 0-001 A for G atom 1 (C x ) Bonds b 1 and b a are involved in single-bond-double-bond resonance. The planar molecules may be described in terms of the resonance structures of formamidoxime (b 2 double bond) and hydroxyformamidine (b 1 double bond) permitted by hydrogen bonding. The former
probably predominates.

0-145

56/AC/X/0-15 (**) D. Hall and F. J. Llewellyn, 56/AC/9/108

[CH 4N 2 PbS]*+
Pb
.

in Mono(thiourea)lead(n) acetate
Pb

CRYST.
l_ab /_bc
/_ca

n/ N' y \ /\.
C.S.
1

a
b
c

= =
=

3-17

308
3-36

= = =

94
105 109

(errors uncertain)

Pb (Cj)

Pb

Pb

lead
R(0kl)

Each sulphur atom is co-ordinated to three lead atoms; the co-ordination polyhedron of each atom is completed by the oxygen atoms of acetic acid groups. The work is incomplete.

=
2

0-13, R(lkl)

0-14

M.

Nardelli

59/OS/X/0-5 and G. Fara, 59/Proc. Chem. Soc.j 194

CH 4 N

NH ,
1-71

Thiourea
1-33

CRYST. **
Z.ab /_b l b*

0-01

001

122-2 116-0

NHj
C.S.

0-6
1-0

M.S.

m (C.) or T (C.) mm (C 2v The


)

molecule is accurately planar. The positions of the hydrogen atoms could not be determined, probably because of high thermal movement. Completely free rotation, however, is inconsistent with the nuclear magnetic resonance measurements (58/OS/Q./3).

R{hkl)

0-11

(I)

(II)

58/JCS/X/0-1 (**) 58/OS/X/0-25 N. R. Kunchur and M. R. Truter, 58/JCS/517/2551 Z. V. Zvonkova and Y. Tashpulatov, 58IKrystallograJiya/3l553 I. W. Emsley and J. A. S. Smith, 58/Proc. Chem. Soc./p. 53
(I)

See also (II)

66s

CH N O
4

CH N4
4

Nitroguanidine
1-34

CRYST.

0-018)

zya 2
/_a s b
/.Ae 1

__

V
C.S.
1

C
b

NHj
b

1-34
1-35

0-010) (a 0-016)

/oJ

^a 2a s = Z.aV =
/.eV 2

1-35
1-23 1-22

0-015) 0-016)
0-020)

Zc 2 *
N^HJ-'-Oj
(CO
M.S. planar

= = = =

118 112 129 118 115 121 124

2-57 (intramolecular)
(I)

56/AC/X/0-19

(*

(C,) bc % are (a 1 ).

atom (c 2 ) unusually large to permit maximal separation between atom a 3 b. bound hydrogen atom was found attached to For discussion of the intermolecular hydrogen bonding see original paper. 0-106 0-135, R{hkl) R(hk0) (I) J. H. Bryden, L. A. Burkhardt, E. W. Hughes and J. Donohue, 56/AC/9/573
Angles a l a z and

and

atom

No

covalently

O N

H---H

Above

l-77 x 0-Oli (r e ) structure supported

hydrogens in pairs
(II) R. E.

Richards and R.

W.

(II) 58/TFS/Q./1 Yorke, 58/TFS/54/32

CH

Methanol (methyl alcohol)


< <

H 3 C-0-H C-H = l-0950-010 C-0 = 1-428 0-003


O-H=0-9600-015

A' 2c-h >*=0-0800-010 A' 2c-o >*=0-049 0-005 <A^o-H>*=0-0730-016

C---H = l-9600-03 O---H=2-0700-01


H---H=il-78
(ass.)

/.COH=1093

(I)

59/JCP/E/l

See also (II) 56/JCP/E/3, (III)

56/OS/M/2

Main
(I)

Vol. p.

114

(II)

(III)

K. Kimura and M. Rubo, 59/JCP/30/151 M. Kimura, K. Kimura and S. Shibata, 56/JCP/24/622 T. Nishikawa, 56/J. Phys. Soc. Japanj\\pZ\

CH 4 S
C-H =
C-S

Methanethiol

S-H

H 3C-S-H v 1-091 0-01 = 1-819 0-005 = 1-336 0-01

ZHCH = /.HSC =
6

109-8 96-5 2-0

0-5 1 0-5

is the angle between the symmetry axis of the methyl group Barrier to internal rotation also reported.

and the C-S bond. 57/OS/M/6 Main Vol.

p.

14

J.

Kojima and T. Nishikawa,

57/j. Phys. Soc. Jo/ian/12/680

CHgSi

Cj

M
1-090 1-848
1-473

67s

CH 5 FSi
H H
'

Methylmonofluorosilane

/
s{

VC
V

C-H =
C-Si

\N H u
H

H >vT^H

N,H
h

Si-H
Si-F

= = =

1-600

0-005

,/HCH =
^CSiF

107-8 109-2 109-5 109-5

0005
0-005
0-005

= /CSiH = ^HSiH =

0-5 0-5

(ass.) (ass.)

58/JCP/M/3
L. Pierce, 58/JCP/29/383

CH N
8

Methylamine
H

C-H
1-093 (ass.)

C-N

N-H
1-014
(ass.)

/HCH
109-5

0-005 ZCNH 112-2 1


1-474

/HNH
105-8

(I)

Calculated from the results in 52/JGP/M/15, 53/JCP/M/21, 54/JCP/M/21 and 54/OS/M/5

CD.-ND.

C-D
1-093
(ass.)

C-N
1-474

N-D
1-011

/.DCD
axis

,/CND
112-1

/.DND
105-9
(11)

Angle between methyl axis and


Also given:

C-N

109-5 (ass.) 3-5 0-3 c

Barrier to internal rotation.


(I)

57/OS/M/l

See also
(II)

56/OS/M/3 57/JCP/M/4

Main
(I)

Vol. p.

M 115

(II)

T. Nishikawa, 57/J. Phys. Soc. JapanjVljmQ D. R. Lide, 52/JCP/20/1812 D. R. Lide, 53/JCP/21/571 D. R. Lide, 54/JCP/22/1613 K. Shimoda, T. Nishikawa and T. Itoh, 54/J. Phys. T. Itoh, 56/J. Phys. Soc. Japan/11/264 D. R. Lide, 57/JCP/27/343

Soc.

Japan/9/974

CH Ge
6

Methylgermane

H
C-H
1-083

C-GeH 3 GeH
1-529

C-Ge

^HCH

0-0005
10825'

0-005

0-005

1-9453

30'

10915'

/HGeH

30'

There

is

restricted internal rotation.

3m

(C,,)'

59/JCP/M/6
V.

W.

Laurie, 59/JCP/30/1210

CH.Si

Methylsilane

H qGSiH g
C-H
1-093

Si-C Si-H 0-005 1-8668 0-0005 1-485 0-005 The methyl group is staggered relative to the silyl group 3m (C 8 )

^HSiH
108-2

,/HCH
107-7

0-5

0-5

at equilibrium.

Barrier height also given.

R.

W.

57/JCP/M/2 Kilb and L.

Main Vol. p. 1 15 Pierce, 57/JCP/27/108

68s

Cj

CH N O P
7

CH N
7

Urea phosphate
a
bl

cryst. *
Z^ab 1 Z.ab i

AT O-C
i

NH, 1

b*
'

- ?72 O^-P-o
C3\

|c ,Jc' c<

i c1

c2 e3
* c* c

NH 2

Q ~

= = = = = = =

1-290 1-323

1-340 1-546
1-523

1-565
1-523

= = /_bW = /.ch* = s = /A /_c 3c* = Z' 4' 1 = 3 = Z_c c /_c*c* =


l

118-0

121-9 120-2 112-0


106-6
110-7

105-8 109-5

109-4

C.S.

(Cj)

The urea molecule


see original

is planar, m (C,). The phosphate group forms a distorted tetrahedron. For discussion on complex hydrogen bonding, including one O(H) O bond of length 2-41A,

paper.

Preliminary report only.


Vol. p. 1 14 1 15 CHgNjjOj (Urea-hydrogen peroxide) Main Vol. p. R. V. G. Sundera-Rao, J. W. Turley and R. Pepinsky, 57/AC/10/435
See also

R(hkl)

0-16

CH 4N 2

(Urea)

Main

57/AC/X/0-11

(*)

[CH 7 N4 ]+
H 2 N^' j,NH,

in

Aminoguanidine hydrochloride

cryst.*
122-1 122-9 115-0 116-5

X a3

^C^
l
3

NH>
C.S.

a*
b

KIU b NH 2

= = = =

1-32 1-32

Z" 1* 2 = La x * % =
Z.a a /_a*b
2 9

1-35
1-42

= =

1 (CO The guanidine

M.S.

(C.)

(6)

which

is

part of the ion is planar to within 0.003 A, except for the terminal above the plane. 0.093

N-atom

0-12
See

57/AC/X/0-16 (*) 54/AC/X/0-16, 55/AC/X/0-16, 55/AC/X/0-29, 57/AC/X/0-17 J. H. Bryden, 57/AC/10/677

[CH 9 N 6 ]+
HjN^
N
I

in Triaminoguanidinium chloride

cryst.*

= =

1-31

(c
(ct

1-45

= =

0-009)

Z.a*

119-8

0-014)

N^
I

N^
H

NH 2

R=

M.S. Molecule planar except for terminal hydrogen atoms C.S. 6 (C ih ) 57/AC/X/0-17 (*) 0-085 [(001) projection] Y. Okaya and R. Pepinsky, 57/AC/10/681
2

CH 30 AlNO 20 S
CN
C-N [1-1774]

Monomethylammonium aluminium sulphate [CH3NH3 [A1(H 2 0) [SO, ,6H 2


See

[A1H 12 0] 3 + and [S0 4 ] 2 "

(r e )

1-175

(r )

SHORT-LIFE SPECIES 54/OS/UV/9 [calc. D.H.W.] 1 16 56/OS/UV/2 Main Vol. p.

(Coot,)

A. E. Douglas and P.
P.

M.

Routly, 54/Astrophys. Jour. Supp.

Series

1/1/295

K.

Carroll, SQjCanad. J. PA)*./34/83

[C0 2 ]+
[CN]~
in
1-07

Cx
NaCN,2H 2
2-81

69s

cryst. *

C-N =

N(H)0 =
M.S.
oo (Co,,,)

R=

C.S. 1 0-19

(CO

58/AC/X/0-33

(*)

M.

le

Bihan, 58/AC/11/770

CNO

SHORT-LIFE SPECIES

NC
Spectroscopic evidence indicates that the radical

(C,oi>)
is

linear.

(linear)

58/OS/UV/2
R. Holland, D.

W. G.

Style,

R. N. Dixon and D. A. Ramsay, 58/JVatar/182/336

[CNS]~
Results support non-linear structure

in

KCNS and NH 4 CNS


56/OS/R/l Main Vol. p. 116 J. R. Saraf, 56/Sci. Light/5/23

CNS

SHORT-LIFE SPECIES

NC
Spectroscopic evidence indicates that the radical
oo (Co,)
(linear)
is

linear.

58/OS/UV/2
R. Holland, D.

W. G.

Style,

R. N. Dixon and D. A. Ramsay, 58/jVafare/182/336

[CN 2 2_ G-N = 1-25


]

in Calcium cyanamide
(errors uncertain)

powder
58/BCSJ/X/0-1
T. Yamanaka, 58/BCSJ/31/501

Y. Yamamoto, K. Kinoshita, K.

Tamaru and

COS
G-O
1-1637 1-16021
r,

Carbonyl sulphide
C-S
0-0013
1-5586

O-S
0-0010

0-00017

(I)

0-00096
see

1-56014

0-00100

2-72034

(II)

49/PR/M/l 1 58/JCP/M/6

values
0

58/JCP/M/6

for definition.

Main

Vol. p.

117

(Coo,)
(I)

M. W.

(II) C.

P. Strandberg, T. Wentink, Jr. and R. L. Kyhl, 49/PR/75/270 C. Costain, 58/JCP/29/864

C0

G-O =
55

1-1597,

(r e )

Carbon dioxide G-O = M618 5

0-0001

(r )

(/>,)

59/OS/I/3 C.-P. Courtoy, 591 Ann.

Main

Vol. p.

117

Soc. Sci. Bruxelksj73/5

[C0 2 ]+
Electronic state

SHORT- LIFE SPECIES

C-O
1-180
state)

/.OCO
180 180 180

B^nA*i7

X*ne

(ground

l-228 2 1-176 6

59/OS/UV/7

D. A. Ramsay, " Advances in spectroscopy," Ed. H. Publishers, N.Y., 1959, page 1 Calculated from F. Bueso-Sanllehf, 41 /PR/60/556 S. Mrozowski, 41 /PR/60/730 42/PR/62/270 47/PR/72/682 47/PR/72/691

W. Thompson,

Interscience

41/PR/UV/2 41/PR/UV/3 42/PR/UV/l 47/PR/UV/l 47/PR/UV/2

70s

Cx
in Basic lead carbonate
M.S. 3/m (C ah )
(I) J.

[CO,p

[CO,]-

POWDER
(I) 56/AC/Es/l Cowley, 56/AC/9/391

C-O =

1-45 {error uncertain)

C.S. 3 (C g )

M.

in Calcium carbonate,

CaCO a
Sass,

(Calcite)

cryst. **

C-O =

1-294

(a

0-004)
(Z> 3 )

C.S. 32

(D s )

M.S. 62m

(II)

R. L.

(II) 57/AC/X/0-20 (**) R. Vidale and J. Donohue, 57/AC/10/567

in Lithium carbonate, Li 2 CO

CRYST. *
57/AC./X/0-22

C-O =

1-28,

1-27,

1-27

C.S. 2 (C 2 )

M.S. 52m

(Z> 3A )

(III)
(III) J.

(*)

Zceman, 57/AC/10/664

in Azurite,

Cu 3 (OH) 2 (CO s ),
Main
Vol. p.

SwCjHjjCujOg

M 117

[CS a ]+
State
r

SHORT-LIFE SPECIES
(C-S)
1-5542
1-5641
(linear)

X
b

IIg (ground

state)

2;u +

0-0003 0-0004
J.

(D h )

58/PRS/UV/l H. Callomon, 58/PRS/A244/220

cs 2
C-S

Carbon disulphide

= = = = =

1-553 (r

(I)

1-5532

(r
)

0-0005

(re)

(II)

l-554 4 1-5545

(III)

56/JACS/I/2 58/JCP/I/3 59/JCP/I/3

1-5529

0-0003 (To) 0-005 C'e)


i

55 (Loo)

(linear)
(I)

Main
(II)

(IV) 58/OS/R/2 Vol. p. 118

(III)

H. C. Allen, E. K. Plyler and L. R. Blaine, 56/JACS/78/4843 A. H. Guenther, T. A. Wiggins and D. H. Rank, 58/JCP/28/682 A. H. Guenther, 59/JCP/31/1095

(IV) B. P. Stoicheff, 58/Canad.J. Phys.136/218

cu
U-U = U-C =
R =
3-50
2-48

Uranium monocarbide
C-C

POWDER **

3-50 (non-bonding)

0-015 (neutron diffraction); Face-centred cubic structure


(I)

errors not stated

59/AC/N/l
(I)

(**) using X-ray results from (II) 48/JACS/X/0-1 and (III) 48/JACS/X/0-2 A. E. Austin, 59/AC/12/159 (II) R. E. Rundle, N. C. Baenziger, A. S. Wilson and R. A. McDonald, 48/JACS/70/99 (III) L. M. Litz, A. R. Garrett and F. C. Croxton, 48/JACS/70/1718

C 2 C1FS
c2
[C 2 p-

M
in LaC,
1-28

71s

POWDER
(I)

C-G

0-02

C.S.

4/mmm (D lh )

M.S.

55

(A,,*)

58/JACS/X

+ N/1

()

in La 2 C 3

POWDER
(I)

C-C

=
(I)

1-32

0-03

C.S. 2 (C 2 )

M.S.

55

(A)

58/JACS/X

+ N/1

(*)

M. Atoji, K.

Gochneidner, Jr., A. H. Daane, R. E. Rundle and F. H. Spedding, 58/J ACS/80/ 1804

in CaC,

POWDER
(II)

C-C =

1-20

(a

0-01)

C.S. 4/mmm (Z) 4ft ) 0-07

M.S.

53

(/>,)

59/JCP/N/2

inUC,
C-C

POWDER

1-34

0-01

The
C.S.

substance has metallic conductivity. The authors suggest that the ions present are [C 2 ] 2_ and [U] n+ , with (n-2) electrons per molecule in a metallic conduction band.

R = 0-06 C-C = 1-34 R = 0146

4/mmm (D ih)

M.S.

55

Poo a)
(II)

59/JCP/N/2

M.

Atoji

and R. C. Medrud, 59/JCP/31/332 (IV) 59/AC/N/l See C 2 U

in

UC
2

POWDER
(III) (III)

C-C R=

1-295

0-20 (neutron diffraction)

59/AC/N/l

(*)

See

C 3U 2

A. E. Austin, 59/AC/12/159

[C 2 AuN 2 ]-

in Potassium aurocyanide,

KAu(CN) 2

cryst. *

NCAuC
R
C.S. T (C<) 0-105 (structure dominated

= = ^AuCN =
Au-C C-N
by heavy atom)

2-12
1-17

0-14
0-20

172-8

7-5

59/AC/X/0-25

(*)

A. Rosenzweig and D. T. Cromer, 59/AC/12/709

C 2 C1F3
F

Chlorotrifluoroethylene
F
1-51 (ass.)

1-32

0-01

1-72

0-02

/
F

CI

/job 123

/_bb 114

/_ac

/_bc

127

1-5

114

(ass.)

59/OS/E/5
P. A. Akishin, L.

V. Vilkov and U.

I.

Vesnin, 59/ Doklady Akad. Nauk SSSR/126/310

M
C-F

72s

C!
1
:

C,Cl a F 4
2-tetrafluoroethane
C-Cl

C 2 C1 2 F4
F2 C1C-CC1F8

2-Dichloro-l

C-G
0-01
1-5
g

ZCCF 108
l-33

1-54

0-04
1-5

1-74-

0-01.
1

^/CCCl
112

^FCCl
110

Azimuthal angle
2 (C 2 ) (gauche), 2/m (C 2h ) (trans) At 10c, the vapour contains 48

for the gauche

form

= 62-5

5 % of the gauche form, the trans form being the more stable.
58/BCSJ/E/l 59/BCSJ/E/6 Main Vol. p. 119 M. Iwasaki, 59/BCSJ/31/1071 and 59/BCSJ/32/205
See also

C,C1 3 F3
F

1:1: 2-Trichloro-l
F v? d

]b

-CI
,-i

><*)
<N;i

abed
:

2-trifluoroethane

1-33

0-01

1-38

0-02

1-75

cr

0-03

1-76

0-02

59-5

3-5

Two

rotational isomers are present, C, and gauche. of the gauche form.

At 20 c, the vapour contains 76

7%

The C-C distance and the bond angles were taken to be as in CF 2 C1-CF 2 C1 and CFCL-CFCL (see C 2 C1 F 2 4 58/BCSJ/E/l and C 2 C1 4 F 2 57/BCSJ/E/5). m (C,), 1 (Cj (gauche) 59/BCSJ/E/l M. Iwasaki, 59/BCSJ/32/194
, ,

C 2 C1 3 N
c-c
1-47

Trichlorocyanomethane (trichloromethyl cyanide,


trichloroacetonitrile)
c-ci

c-n
(ass.)

zcicci
110-4
(ass.)

zeeca
109-9

0-01

1-767
1-770

1-158 (ass).
1-158 (ass.)

57/OS/M/4
57/TFS/M/l

Consistent with 1-460

This was deemed the most probable set of values of those considered.

3m (C 3V)

W.
J.

Zeil and J. F. Pfrommer, 57/. Electrochem. /61/938 G. Baker, D. R.Jenkins, C. N. Kenney and T. M. Sugden, 57/TFS/53/1397

C 2 C1 4
C-C
1-32
7
)

Tetrachloroethylene
C-Cl
l-72 4

Z.C1CC1
11318'

mmm (D 2h

C. N. R.

Rao and R.

58/OS/E/2 Main Vol. p. 119 L. Livingston, 58/Current .SW./27/330

C 8FaN C g Cl 4 F2
F F

Ca 1:1:2: 2-Tetrachloro-l 2-difluoroethane


:

M 73s
C-Cl

OF
1-38

C-C

\ / CI CI C C / \CI CI
At
15c, the

0-02

1-76

001

1-54

0-06

^CCCl
112

,/ClCCl
2
110-5

ZJCCl
1

107-5

1-5

vapour contains 55 Azimuthal angle of the gauche form

10%

of the more stable gauche isomer

59

Mean

amplitudes of vibration are reported for four interatomic distances.

2 (C 2 ) (gauche), 2/m (C 2h ) (trans)

M. M.

57/BCSJ/E/5 59/BCSJ/E/6 Iwasaki, S. Nagase and R. Kojima, 57/BCSJ/30/230 Iwasaki, 59/BCSJ/32/205


See also

c s ci
C-C
1-49

C-Cl
+0-04
0-02
l-76 3

Hexachloroethane /.C1CC1 ^CCCl

0-01

110-7

< A' c-ci>* 0-06 6

Barrier to rotation also given

3m (D %i)

119 58/JCP/E/3 Main Vol. p. Y. Morino and E. Hirota, 58/JCP/28/185

[C g CuN a ]

in Potassium cuprocyanide,
fl

KCu(CN) a

CRYST. **

q
is

*J

Cu-N = 205 Cu-C = 1-92

KZ

ON = G-N =

1-15 1-13

002
0-02

ZCCuC = ^CuCN =

134-2 175-7

0-9
1-8

0-03 (protruding) 0-03 (in chain)

o
screw

yj
Cu

c N
C.S. 2 X (a two-fold screw axis).
axis.

The complex

ion

is

a polymeric chain spiralling about a two-fold

M.S. 3 (C 3 )

for the

copper atom which has threefold co-ordination. This atom and the three light atoms bonded to it are approximately coplanar; but the deviations from the least square
are significant. plane v

57/OS/X/0-12 (**) D. T. Cromer, 57/J. Phys. Chem./61/1388

C B FaN
C-F
1-335

Cyanotrifluoromethane (trifluoromethyl cyanide,


trifluoroacetonitrile)

C-C
1-46!

C-N
1-153

Z.FCF
107-5

3m (C M)

L. F. Thomas, J. S. Heeks

120 57/OS/M/3 Main Vol. p. and J. Sheridan, 57/. Electrochem. /61 /935

74s

C*F4
Tetrafluoroethylene
F
F

C 2 F4

\C / / \F F
mmm
(D 2h )

C-C
1-27

C-F

ZFCF

0-04

1-33

0-02

110

56/DA/E/l
J.

A. Young, 56/DA/16/460

C 2 HC1F 2
F 2 C:CHC1

1-Difluoro vinyl chloride

Results consistent with

C-C
1-33

C-F
1-345

C-Cl
1-71

C-H
107

,/FCF
106

ZCCC1
118-2

ZCCH
120

For discussion,

limits of error, etc., see original paper.

(C.)

59/TFS/M/l D. R. Jenkins and T. M. Sugden, 59/TFS/55/1473

C 2 HFs O
CF 9 CHO
C-C
1-540

1:1: 1-Trifluoroacetaldehyde
C-F

C-O
0-007
1-204

/_CCO

/FCF
4-5

0-020

1-332

0-014

121-8

108-7

58/DA/E/2 R. H. Schwendeman, 58/DA/18/1645

C8H2
Consistent with

C-H
hQ58 i

Acetylene C-C
l-204 7
1-061
(I)

Poo*)

C-H =

C-C =

See also (II) 56/PRS/I/2, (III)

56/PRS/I/l 56/JACS/I/3
.

1-206

These values were calculated on the assumption that C-H C-D in C 2H 2 , C a HD and C 2D 2 The calculation was based on rotational constants for the three molecules which were the averages of several values taken from the literature (including a value for C H reported in 2 2 this paper). For references, see paper.
(I)

M.

(IV) 57/OS/R + 1/1 Main Vol. p. 122 T. Christensen, D. R. Eaton, B. A. Green and H. W. Thompson, 56/PRS/A238/15

(III)

Overend and H. W. Thompson, 56/PRS/A234/306 H. C. Allen, Jr., E. D. Tidwell and E. K. Plyler, 56/JACS/78/3034 (IV) J. Callomon and B. P. Stoicheff, 57/Canad. J. Phys./35j373
(II) J.

C 2 H 2 C1 2
CI

l-Dichloroethylene
b

C-H
1-07 (ass.)

a
1-32 (ass.)

H
\

/_ab

Z_bb
[113-6]
(I)

ZHCC
120
(ass.)

l-7270-01

123-2l-5

C -2-C
/

mm
mm
CI

(C 2 ) (planar) l-3240-020 (C 2 ) (planar)


1-325 0-020

1-7100-010
l-7070-012
(III)
Soc.

57/OS/M/7

114-51
(II)

58/JACS/E/l 122-70-5 59/DA/E/2 Main Vol. p. 123

(I) S.

Sekino and T. Nishikawa, 57/J. Phys.

(II)

(III) L.

R. L. Livingston, C. N. R. Rao, L. H. Kaplan, 59/DA/19/3130

M.

Japan/12/43 Kaplan and L. Rocks, 58/JACS/80/5368

C2 H2
C 2 H 2 C1 2
CI
cis-1
:

Cs

M
C-Cl

75s

2-Dichloroethylene

ci

G-H

\C / / \H H
mm
(C 2r )

C-C
1-336

ZC1CC

0-016

1-722

0010

123

1-5

C---Q

2-692

0012
to

The molecule was assumed

be planar. 58/DA/E/l Main Vol. p. 123 C. W. W. Hoffman, 58/DA/18/420

C 2 H 2 C1 2
CI

trans-1

2-Dichloroethylene

VC-2-C/
Y
H

H
a
1-343
b

\CI

0-015

1-721

0-010

/_ah 123-0

1"

59/DA/E/2 Main Vol. p. 123 L. H. Kaplan, 59/DA/19/3130

C2 H

F2 F

1-Difluoroethylene

C-H
l-100-05

\C / / \H F
mm
(C 2V )

C-C
1-3110-005

C-F
1-3210005

/HCH
120
(ass.)

,/FCF
109-30-4

Assumed:

C-H = C-D + 0009 ,/HCH = /_ DCD


57/JACS/M/l

Main

W.

F. Edgell, P.

A. Kinsey and J.

W. Amy,

Vol. p. 124 57/JACS/79/2691

C 2 H 2N4
o^Ca
N
I

i-Tetrazine
H
a1
1

cryst. *

a2
b
b
l

(a

= = = =

1-32

1-34
i-32

Z^a 8 = = /_a b = /_ a *b
l

127-4 115-6 116-3

0-01)

R=

C.S. I (Q) 0-07

M.S. 2/m (C 2ft )

(Planar to within a

maximum

deviation of 0-009 A)

F. Bertinotti, G. Giacumello

56/AC/X/0-13 (*) and A. M. Liquori, 56/AC/9/5 10

C '2**2 2HaO

Keten

H
C-H
1-075
1-083

2 G-C-0

C-C
1-31

C-O
1-17
(Errors not quoted)

ZHCH
123-5
(I)

58/OS/I
(II)

+ R/2

0-01

1-314
(I)

0-01

1-161

0-01

12235'

59/OS/M/7

mm

(C 2e )
P. E. B. Butler, D. R.

Eaton and H. W. Thompson,

Vol. p. 124 58/Spectrochim. Acta/13/223

Main

(II)

A. P. Cox, L. F.

Thomas and J.

Sheridan, 59 jSpectrochim. Acta/15/54:2

76s

C,

Ca H2 Ot

C 2 H,jOg

Glyoxal

O
Consistent with

\C/
|

C-H
1-071 (ass.)

C-C
1-50

C-O
0-1
1-22

/HCC
0-1
120
(ass.)

Z.CCO
121-9

1-3

(C-C)

/ \H

(C-O)
/,

Assumed

= 2-726 = / + Ih

0062
57/JCS/UV/l
G.

Main

Vol. p.

M 125

2/m (C th )

W.

King, 57/JCS/5054

C 2 H 3 C1
For diagram

1-327
1-32 b
see

Vinyl chloride

C 2H SF
e

0-015

1-740
1-72

0008
0-01

ac 11930'1
125

l_bb

(ass.)

bc
(I)

(ass.)

59/DA/E/2
59/OS/E/5

0-02

1-07 (ass.)

120

120
(II)

Main
(I)

Vol. p.

M 126

L.

(II) P.

H. Kaplan, 59/DA/19/3130 A. Akishin, L. V. Vilkov and U.

I.

Vcsnin, WjDoklady

Mad. Nauk SSSR/126J310

C 2 H3 F
a
1-333
/_eb l

Vinyl fluoride
b1

1073
/_ab l 123-7
b1

b* b* 1-080

1-348

H
V>
i*/

l_ab*

/_ab*
118-5

115 4
'

12M
b*

l_ac [120-9]
(I)

C-^-C
c a
1-337
/.cb 1

58/OS/M/6

b3

\
m
(w)
(I) B.

0-002

1-080 /.ab 1 120 (ass.)

0-005

1-075

0-005
/jab* 120 (ass.)

1-344

0-002
0-2

/_ab* 120 (ass.)

/_ac

121
(II)

59/JCP/M/3

(II)

Bak, D. Christensen, L. Hansen-Nygaard and J. Rastrup-Andersen, H. H. Morgan and J. H. Goldstein, 59/JCP/30/1025

58/Spectrochim. Acta/13 j 120

C 2 H 3 FO

H 3C

/ \F

C-C
l-5030-003

Acetyl fluoride C-F C-O


l-3480-015
1-1810-01
to

^CCF
11018'1
symmetry,

Z.CCO
12821'1

Assuming the methyl group

have

C-H =

1-084

0-003,

/CCH =
is

C 3v
1

10930'

If the restriction

are obtained.

on the symmetry of the methyl group These are given in the paper.

removed,

slightly different

parameters

59/JCP/M/14
L. Pierce and L. C. Krisher, 59/JCP/31/875

C 2 H 3N
CjHjFj

M
1:1: 1-Trifluoroethane (methylfluoroform)
II

77s

III

IV
1-09

C-H =

1-10 (ass.)
1-52

1-085

0-008

1-078
1-492

\CC / H
H

= = F---F = F-H = = ZHCH = Z_CCF = ZCCH =


C-C C-F
/JFCF

1-33

0-04 0-02
0-02 0-05
(trans)

1-530

0-005 1-335 0-005

1-512

002 0014

1-348

1-344

0-006

2-14 3-27

0-05 (gauche) 2-63 109-5 (ass.)

109-5

109-5

111-5

1-5

111-0
108-3

0-3

0-5
106-7
107-3

[107-1]

[107-9]

56/JACS/E/2

57/JACS/M/2
=

57/OS/M/5

58/DA/E/2

3m (C)

Staggered configuration. Assumptions (II): rigid rotator;


(I) J.

Main

Vol. p.

128

C-H

C-D,

/CCH =

Z.CCD

L. Brandt and R. L. Livingston, 56/JACS/78/3573 F. Edgell, G. B. Miller and J. W. Amy, 57/JACS/79/2391 (III) L. F. Thomas, J. S. Heeks and J. Sheridan, 57/. Electrochem.161/925 (IV) R. H. Schwendeman, 58/DA/18/1645
(II)

W.

C a H a Fa O

2:2: 2-Trifluoroethyl alcohol


128 56/JACS/E/l supersedes 55/OS/E/2 Main Vol. p. R. L. Livingston and G. Vaughan, 56/JACS/78/2711

C^N
CH gCN
C-H
1-10250
r,

Methyl cyanide
C-C

(acetonitrile)

C-N
1-15710

Z.HCC
109-5

values

1-45836 for definition see paper.

3m (C ge )

58/JCP/M/6

Main

Vol. p.

M 128

C. C. Costain, 58/JCP/29/864

C 2 H,N
Hicii-Ni2C
/

Methyl ijocyanide
bc l
1-42393
1-16616
109-1

1-10146

H
ra

values

definition given in paper.

3m (Cg

fl )

58/JCP/M/6

128 Main Vol. p. C. C. Costain, 58/JCP/29/864

78s

C
Amminonickel(n) cyanide (hydrated)
l

H N Ni,jH
3 8

CjjH 3 N3Ni,jH 2
1

CRYST. *

c
1

N
,

NH,

C N- Ni -N

c N

H,N
NH,

N C
i 1 1

a
b
c
rf

=
=--

2-10
2-11
1-15

-N Ni
1

1/

-N-C Nl- C

= =

(a (a (a
(a

1-86

= = = =

0-04)

0-04) 0-05)
0-04)

C
1

C.S.

(C,)
layers.

M.S. 4 (C 4 ) at Ni atoms (NiN 4 and NiC 4 planes tilted at 7 from ideal case). Puckered of water molecule not certain, though associated with NiC group. 4

Position

0-22
J.

58/JCS/X/0-5

(*)

H. Rayner and H. M. Powell, 58/JCS/3412

[C 2

]-

in Lithium acetate dihydrate,


a i1
2

C 2 H3LiOsj,2H 2

CRYST.
l l_b b*

tV H,C

i2

= = =

1-55
1-22 1-33

Li-O 2 Li-H 2

= =

2-27 2-57

11924'

(errors uncertain)

o
by weak hydrogen bonds (approx.
3-1

C.S.

(CJ

The

acetate ions are planar, and are linked in sheets long) through water molecules.

R = 018

58/AC/X/0-6 V. Amirthalingham and V. M. Padmanabhan, 58/AG/l 1/896

C 2 H4

Ethyl lene

C-H
1-086

C-C

0-003 0-003

ZHCH
0-003
0-002
117-3

1-337

1
(I)

mmm

\C / / \H H

(D 2h )
1-086

58/JACS/I/l

See also (II) 39/TFS/I/l

1-339

11734'

30'
(III)

mmm (D zh

59/OS/R/5

C-H
1-084

C-G

ZHCH
0-002
, 0-002
115-5

0-003

1-332

0-6
(IV) 59/JC/E/4 Vol. p. 129

Values given are rg(0)

<A' 2 >* 0-076 s 0-003 mmm (D 2ll (planar)


)

0-043

Main

H. C. Allen and E. K. Plvler, 58/JACS/80/2673 H. W. Thompson, 39/TFS/35/697 (III) J. M. Dowling and B. P. Stoicheff, 59/Canad. J. Phys./37/703 (IV) L. S. Bartell and R. S. Bonham, 59/JCP/31/400
(I)

(II)

C 2 H 4 ClNO C 2 H 4 B 2 C1 4
Cl
.

c2
Diboron tetrachloride-ethylene addition compound
a
b

M
(a (a (a (a

79s

CRYST.

CH
a\

..

c
c

H2C

/,
\c

= = = =

1-46 1-58 1-78 1-73

= = = =

0-06) 0-05) 0-04)


0-04)

/_ab

bc l
/_bc*

= = =
=

116-2 119-8 123-6 116-6

/_ch*
(errors uncertain)

C1---C1

2-99 (intramolecular)

C.S. T (Q)

M.S.

The
R(hkl)

A'-ray evidence does not definitely distinguish

molecular configuration.

approximately planar. between boron and carbon, but gives the Chemical evidence points to the structure shown.
is

The molecule

0-10

56/AC/X/0-23
E. B.

Moore and W. N. Lipscomb, 56/AC/9/668

[C 2

Br3 Pt]~

in Potassium ethylenetribromoplatinate(n)

cryst.

monohydrate, K[PtC 2 H 4 Br3 ],H 2


see

For structural diagram


C.S.
1

[C s

4 Cl s Pt]-

2-42

2-50

(errors uncertain)

(C t )

130 57/OS/X/0-19 Main Vol. p. G. B. Bokii and G. A. Kukina, 57 /KristallograJiyaj2liOQ

C 2 H4 ClNO
I

Chloroacetamide
II

cryst. *
III
[?]

Stable a-form

Unstable j8-form
1-76
1-51

Stable a-form [?]


1-77

CI

/
HjC

Xc7

NHj

= = C-O = G-N = C-N


Cl-G Cl-C

1-81

G-C C-C

1-48 1-23 1-33

1-54
1-25

1-25 1-40

(a

1-29
0-03)
(o-

0-03)

N(H). -0 N(H)- 0
C.S.
1

= =

3-01

2-82

intradimerN(H)---0 intradimerN(H)---0 interdimerN(H)---0

= = =

3-37

3-05 3-39

N(H)---0 N(H)---0

= =

2-99 2-95

(Cj)

from the m-planar configuration relative to C-Cl. were carried out in projections only and are of low accuracy because of serious overlap of O, N and Cl atoms. It is probable that chloroacetamide exists in two forms, but evidence is conflicting as to whether all three authors studied the same or different forms. Only a full three-dimensional analysis could decide the question and give accurate

II

The C-N bond The C-N bond

is
is

twisted about 14 from the cfr-planar configuration relative to C-Cl. twisted 21

[All three determinations

R=

values for the molecular dimensions.] 0-22 (I)*, 0-15 (II)*, 0-16 (III)*

See

55/AC/X/0-23, (II) 56/AC/X/0-18, (III) 56/AC/X/0-27 129 57/AC/X/0-21, 57/AC/X/0-26 Main Vol. p. (I) J. Dejace, 55/AC/8/851 (*) (II) M. Katayama, 56/AC/9/986 (*) (III) B. R. Penfold and W. S. Simpson, 56/AC/9/831 (*) also J. Dejace, 57/AC/10/246 and M. Katayama, 57/AC/10/468
(I)

See also

80s

C,
1
2

C 2 H 4 C1 2

C 2 H 4 C1 2

1-Dichloroethane

H 3C-CHC1
C-Cl
l-79 6

C-C

ZCCC1

zcicci
4
109-5

0-02

1-55

0-07

110

1-5

(C,)

M.

130 59/JACS/E/5 Main Vol. p. D. Danford and R. L. Livingston, 59/JACS/81/4157

C 2 H 4 C1 2 N8
NH 2
("1

Azobis-N-chloroformamidine
a
A1
.J|

cryst. *
/.oA
1

A*
b3
1

CI

c
(o-

NH,
(Q)
R(0kl),

= = = = =

1-73

1-28
1-30
1-42

U>W
/.A 1 * 8 Z_A*6 /_b*c
=

1-26

= = = = =

111-8 107-7 131-4 120-9 112-7

0-03)

N(H)---N
M.S.

2-96

R(Ul)

0-15

Molecule planar, 2/m (C 2ft ) " ""


'

'

'

J.

58/AC/X/0-45 (*) H. Bryden, 58/AC/11/158

[C 2

4 Cl 3 Pt]-

inK[PtC 2 H 4 Cl 3 ],H 2 0(Zeise'ssalt)


CI
a

cryst.

C2 H 4


Pt
c

2-40

2-26

CI
(error* uncertain)

CI
C.S.
1

(C t )

JVote.The entry for [C 2 4 Cl 3 Pt]- in the a 2-42, b c 2-32.

Main

Vol. p.

130

is

incorrect. It should read

57/OS/X/0-19 Main Vol. p. 130 G. B. Bokii and G. A. Kukina, 57 1 Krystallografya/21400

C 2 H 4 Cl 4 Si
CHj-CHCl-SiClj

1 -Chloroethyltrichlorosilane

C-H

C-C
1-54 (ass.)

G-C1
1-76 (ass.)

Si-C
1-88 (ass.)

Si-Cl 2-00

ZClSiCl
109-5

Also assumed: valency angles of carbon 109-5 Potential barrier for the rotation about the Si-C bond

0-02

is ca.

3 kcal./mole.

57/BCSJ/E/l

M.

Main Vol. p. 130 Yokoi, 57/BCSJ/30/100

C 2 H 4 Cl 4 Si
c-H

2-Chloroethyltrichlorosilane
si-c
1-88 (ass.)

Cl-CH 2-CH 2-SiCl 3 c-c


1-54 (ass.)

c-ci
1-76 (ass.)

si-ci 2-00

zcisia
109-5

Also assumed: valency angle of carbon

0-02
M.

109-5

57/BCSJ/E/l

Main Vol. p. 130 Yokoi, 57/BCSJ/30/100

Ca H 4 Q C 2 H4 N 2
2 a

C,

M
/mm

81s

Oxamide
|

OCNH OCNH

n-h
2

1-039
(ass.)

0-013

120

(ass.)

M.S. 2/m (C 2S ) (planar)

W.

131 56/JCP/Q./1 Main Vol. p. G. Moulton and R. A. Kromhout, 56/JCP/25/34

C 2 H4 N2 O t

Diformylhydrazine
a

cryst. *

_c

H
d

b
c

\
H

H
,

d
c

N-2-N
H

= = = = =

1-392 1-325

1-214
0-82

0-007

0004
0-005

/ab /be
/ce

= = = =

121-3 124-9 120-5

0-3 0-4

0-94

/ad

117

V Cn

N(H)---0 (intermolecular) = 2-799 0-006 /NN---C- = 129-5 (intermolecular)

/CO---H
C.S. I (Q)

122-5 (intermolecular)
is

M.S.

Molecular planar, symmetry 2/m (C 2A ).


to C.

Maximum

deviation from plane

0-03

A for H attached

[N-H and C-H


is

lengths are shorter than those usually accepted;

authors say

H position
(*)

determined

R{M0)

not that of nucleus but of electron density maximum.] 0-107 0-068, R(h0l)

58/AC/X/0-34
I.

Y. Tomiie, C. H.

Koo and

Nitta,

58/AC/11/774

[C 2

HN
4

S 2 ]+

in Thiuret hydriodide
a1

cryst. *

2
b

S
t

b
c

= = = =

1-36
1-31

(a
(o-

1-73

(o-

~ ~ ~

0-03) 0-03)
0-03)

/_aW =
/_a x b /_a*b
(a

2-09

(crwO-01)

= = /aW =

120 121 118 117

/be
(a

92-4

<

1)

~2)

C.S.

M.S.

m fC.) mm (C2 )

The

disulphide group

planar.

The whole

lies across a crystallographic mirror plane and is accurately of the thiuret ion is planar within the limits of the analysis.

R=

0-07

[Structure dominated

by heavy atom]

58/ACS/X/0-9 (*) O. Foss and O. Tjomsland, 58/ACS/12/1799

C 2 H4

Acetaldehyde

H a C-C
Assumptions:
Skeletal
1.

/ \H'
m
(C.)

C-H C-D
C-H'

C-C

C-O

= = = = =

1-086

1088
1-114

1-5005
1-2155

0-005 0-005 0-015 0-0050 0-0020

ZHCH = ZDCD = ,/CCH = Z.CCO =


axis along the

108-3

108-5 117-5 123-9

0-3 0-25 0-8

0-1

2.

The molecule has a plane of symmetry. The methyl group has a three-fold symmetry
R.

C-C

bond.

symmetry:

57/JCP/M/8

W.

Kilb, C. C. Lin

and E.

C-H =
C-C = C-O =

1-124

1-504
1-208

0-020 0-010 0-010

/CQO = ZHCH =

B. Wilson, Jr., 57/JCP/26/1695 1-5 123-6

109-6

132 58/DA/E/2 Main Vol. p. R. H. Schwendeman, 58/DA/18/1645

M
C
a

82s

C,H 4
Ethylene oxide

HQ
4

/ H Ca

O
-CH 2 C-G
1-470

C-H
1-083

C-O

^HCH

0-001

a
0-4

0-001
is

0-001

1-435

116-3

the angle between the perpendicular to the plane.

HCH

158-1

plane and the

C-C

bond.

The

HCH

0-6

plane

is

assumed

CCO

mm

(C 2v )

56/JCP/M/6

(recalc.

from 51/JCP/M/2. Main Vol. p. 132) T. E. Turner and J. A. Howe, 56/JCP/24/924

C 2 H4 O a H

Acetic acid
O'

C-H =

\C / H / \O--H H
Assumed
:

= C-O' = C-O = O-H =


C-C

1-080 (ass.) 1-497 0-010

ZHCH =
ZCCO' =
H---H D---D

/_

COH = = =
(I)

107-8
106-8

(ass.)

1-245 (ass.)
1-312 (ass.) 0-95 (ass.)

119-5
1-733

1-754

4 0-5 0-025 \in methyl group 0-025/


(I)

carboxyl group as in formic acid.

57/JCP/M/l

Skeletal

symmetry:

m (Q

W. J.

Tabor, 57/JCP/27/974

CRYST. *

= 1-54 = 1-24 C-O = 1-29 = 0-02) (a O(H) O (intermolecular)


C-C
C-O'

ZCCO' =

^000'= ZCCO = =
(o-

122 122 116


2)

2-61

C.S. I (Q)

M.S.
R(hkl)

Molecule planar, symmetry m (C$ ), within experimental error (except for hydrogen atoms). There are no dimers in the structure; hydrogen bonds link molecules into infinite chains. 0-16 (II) 58/AC/X/0-4 (*) Main Vol. p. 132 (II) R. E. Jones and D. H. Templeton, 58/AC/11/484

HO
4

Methyl formate
/
1-101
e

0-01

1-200

0-01

1-334

0-01

1-437

0-01

\O-^C-H
\

1-086

0-015
l_cd
/_de
1

Z_bc

/.HCH
1

12552' 1

11447'

10918'

11040'

1-5

The carbon-oxygen skeleton is planar, and the methyl group is eis to the carboxyl oxygen. The methyl group axis is assumed to lie along the C-O bond direction. The methyl group
undergoes restricted rotation.

(C.)

59/JCP/M/8

Main

Vol. p.

M 132

R. F. Curl, Jr., 59/JCP/30/1529

C,H,Cl,Si '2 ll 5 v' , 3'-"

C, v i
traiM-Ethanediseleninic anhydride

83s

C2 H4

Se a

cryst. *

o
H 2 C >"'V
o|

6,Se

\ O

>c /cl
\

= 1-59 = 1-99 c = 1-82 d = 1-61 Se-O = Se-O =


a
*

0-07

0-04
0-02 0-03

2-70 (intermolecular)
3-11

= = <UW = /Jbd = = /_cd


/_ab
l_bc

107 91 123 107 106

2
1

3 3 2

C.S. 2 (C 2 ) (preferred) I (Q) 56/JACS/X/0-2 (*) M.S. The oxygen atoms are situated trans on either side of the five-membered heterocyclic ring. 0-11 (structure dominated by selenium atoms)

E. S.

Gould and B.

Post,

56/JACS/78/5161

C 2 H 5 Br
Br

Ethyl bromide
H\'
^T*C

/,
H
Skeletal

V C^ H
J

fll

b
c

\H
m

= = =

0-005 a* I'llO 1-5495 0-0005


1-9400

0-0004

l_ab /_bc /_ab

= = =
is

110-0 110-5

0-5

0-05

/_aa

(ass.)

symmetry:

(C,)

Height of barrier to rotation about

C-G bond

given

R.

S.

133 57/JCP/M/12 Main Vol. p. Wagner, B. P. Dailey and N. Solimeme, 57/JCP/26/1593

C 2 H 8 C1
Structure as for
a 1-101 b

Ethyl chloride

C 2H 6Br
c

0-003

1-5945
b

0-0005
0-0005

1-7785
c

0-0003

/_aa 110-0 /_aa 110-0


See also (II)

0-5

/_bc 110-5

0-05

C 2 D 6C1
a

1-090

0-003

1-5945

1-7785

0-0003

0-5
58/OS/M/8

/_bc 110-5
(I)

0-05

(C3 )
(I)

57/JCP/M/10
Vol. p.

Main

M 133

R.
A.

S.
I.

Wagner and
Barchukov, T.

B. P. Dailey, 57/JCP/26/1588

(II)

M. Murina and A. M. Prokhorov, 58/Optika i Spectroscopijaj^j52\

C 2 H 6 C10
C-H

2-Chloroethanol (ethylene chlorohydrin)


O---01

CICH 2CH 2OH C-C C-O


1-54 (ass.) 1-46

ZCCH
109-5
(ass.)

/1CCC1
111

^CCO
110

1-10 (ass.)

0-02

3-20

0-06

2
Main

The predominant form is the gauche one with /_ CCO-CCC1 Some trans-iorm (^CCO-CCCl = 180) may be present

=75
56/BCSJ/E/4

M. Yamaha,

Vol. p. 134 56/BSCJ/29/865

C 2 H 6 Cl 3 Si

Ethyltrichlorosilane

C-H

C-C
1-54 (ass.)

C-Cl
1-76 (ass.)

Si-C
1-88 (ass.)

Si-Cl 2-00

Valency angle of carbon

109-5

(ass.)

/ClSiCl

0-02

109-5

57/BCSJ/E/l supersedes 52/JCSJ/E/2

M.

Main Vol. p. 134 Yokoi, 57/BCSJ/30/100

84s

C!
2-Fluoroethanol (ethylene fluorohydrin)
a

C g H g FO

CjH 5 FO

F CH
C-H
1-09 (ass.)

CH OH
2

C-G
1-501-55
is

C-O
145 0-02
present.

C-F
1-35

0---F
1-40

/.CCF
109

,/CCO
109-5

2-82

0-03
and M.

Only the

gauche form

^.CCO-CCF

60-70

M.

Igarashi

56/BCSJ/E/5 Yamaha, 56/BCSJ/29/871

C2H6 I

Ethyl iodide

H jjGCrI 2I
C-C
1-555

C-I

l_CGl

0005

(ass.)

2-207

0-005

30" 59/OS/M/8 Main Vol. p. 134 T. Kasuya and T. Oka, 59/J. Phys. Soc. Japan/14/980
1121'

[C 2

H N0
6

2 ]

(zwitterion)
(**), (ii)

sulphate

Glycine-diglycinium cryst. ** Glycine (oc-form) (**) and (iii) Glycine-glycinium chloride (*)
in
(i)

H
hJJ,
d

o
fc>

a
**
b2
e

C-g-c' .,
\?

c/
1

^N

= = = =

W
l-55 4
1-29*
1
.

(")

(i)

1-52, 1-26,
i.

1-50

1-26,

d1 d2
e 1 2

23o

26l

1-26,
l-50 2

eVV

1-53 5

l-47 4

e
e

H H
C.S.
1

(a

0-005)

(a

0-007)

(<j

= = = = = =
A

()

0-91 0-91

0-92 0-85 0-85


0-06)

(C x )
(i)
(ii)

M.S.

and (iii) The nitrogen atom is displaced 0-27 A from the plane aPb2 Bonds a, b 1 , b 2 are coplanar, carbon atom (a, b) being displaced by 0-005 plane. The nitrogen atom is 0-436 A out of this plane.
(i), (ii)
.

from the mean

For a discussion of the hydrogen bonding see reference II (58/AC/X/0-23). The existence of a weak, bifurcated hydrogen bond is confirmed.

= = /_b b 2 = = /_ac
/_ab x
1

113-1
121-5 125-4 107-1
(0-

117-1
117-4 125-5 118-8

117-2 117-2 125-7 114-0


(0-

/_ab 2

0-3)

0-3)

M.S.

(iii)

Bonds
(i)

R=

0-17

= =

0-06

(ii)

a, b 1 , b 2 are coplanar, but the nitrogen atom [non-observed reflections, Cu radiation, included] [non-observed reflections, radiation, included]

is

= 108 = 106 Z** 1 = no /_cd 2 = 109 l_d d = 112 = 110 /_ce = 110 ZV 3 = 111 Z_ce /_eW = 106 l^eh 3 = 106 /e 2e 3 = 113 displaced 0-33 A from this plane.
/_ad l

l_ad 2

Mo

0-098

(iii)

(I)

(II)

(III)

59/PR/X/0-1 (**) 58/AC/X/0-23 (**) See also 58/AC/X/0-7 (glycine y-form) (III) 57/OS/X/0-2 (*) Main Vol. p. 135 S. Hoshino, Y. Okaya and R. Pepinsky, 59/PR/115/323 R. E. Marsh, 58/AC/11/654; (y-glycine) Y. Iitaka, 58/AC/11/225 T. Hahn and M. J. Buerger, 57/. A"roi./108/419
(I)

(II)

*H 5 N 5 S

M
Thioacetamide
^C-^-H
1-494 1-324
1-713

85s

C 8 H K NS

CRYST. **
/_ac

0-008)

0-006) 0-006)

w
I

1-04 (av.)
1-3 (av.)

= l_ab = /ad = /be = /_ee =


/be

120-7

121-6 117-7

{a-= (a-=
>

(a == 0-4) 0-4)
0-5)

109 (av.) 117; 116 123

as.
M.S.

(co

The

unit cell contains two crystallographically independent molecules which are identical within experimental limits; and only the final mean values are quoted above. Both molecules are planar except for the hydrogen atoms of the methyl groups which are differently oriented in the two molecules. The analysis suggests that the structure of thioacetamide corresponds to the pure

amide form

R = 012

S=C(CH 3)-NH S
60/JCS/X/0-2 (**)

M. R.

Truter, 60/JCS/997

C.H.N.
,2

5-Amino-2-methyltetrazole
a1

CRYST. *

H,N-

^N '^ M J^CH c
.

* 3 *i
42

b\ N
N(H)---N
(in

~
;

I"

43 4*

= = = = = =

1-34
1-29
1-32 1-35 1-32

Za 1 * 2 =
/jfia*

/_aH l

Z* 1 * 2 ^4 2ai

= = = =

114 107 106 112 101

/a 1 ** =

122

= = /b% 3 =
/_a*b* /_b l b*

124
123' 125'

1-36 1-48

R=

C.S. m (C.) 0-14 (M0

= 3-04, 3-08 (or = 0'02) Molecule planar; somewhat irregular pentagon. and hk\ [no other reflections need be measured]) (unobserved and strong low-order
molecular)
J.

reflections omitted)

56/AC/X/0-28 (*) H. Bryden, 56/AC/9/874

C 9 H R NR S

3-Hydrazino-5-mercapto-l
a1 a2 a3
a4

4-triazole
115-6

CRYST. *

fc^,NH 2

NH

a8 41
42
c

= = = = = = = =

1-32 1-37

/_bW =
/_a b a l /_a l a*

1-35 1-28 1-37

^a 2a 8
/_a 2 a 3

= = = =

123-6 112-0 124-2 105-6 (a

= = ^a 3a 4 = /.a 4 * 1 = /Pal =
/_a 3 c
/_ca*

125-4 126-6
108-0 112-1 102-3

1-40
1-40

0-7)

1-74

a = 0-013, except for C [cr = 0-010] N(H)---N (intermolecular, between ring


C.S.
1

N's)

2-88 (a

0-015)

{C^}
is

The molecule
short
to

planar except for the terminal nitrogen atom of the hydrazino group.

The

S N (4 2 ) distance (3-24 A) suggests a zwitterion structure S - NH s +. It is not known which ring nitrogen atom the hydrogen atom of the intermolecular hydrogen bond is

R(hkl)

attached. 0-18

58/AC/X/0-36

(*)

M.

E. Senko and D. H. Templeton, 58/AC/l 1/808

86s

C 2 H 5 Na 3
Sodium sesquicarbonate See OH,
in Hydrated erbium ethyl sulphate, yttrium ethyl sulphate, and praseodymium ethyl sulphate
\
a
*
c*
3

CH.Na.0.
[C 2

4 S]-

CRYST. *

H2

dl/c2

H,C
C.S.
1

ci

= = = = =

1-50 1-44 1-60


1-45
c 2

Er---0

1-44-1-60
1-45-1-57

bond
angles

YPr-

O
O

not

1-45-1-60

quoted

^44

(Cj)

(with certain atoms in special positions)


abc*c 3 lies in a mirror plane.
six

The point symmetry of the rare earth ion is 3/m (C 3h ) water oxygen atoms placed above and below the rare earth ion at the corners of a triangular prism. The remaining three water oxygen atoms are displaced from the vertical faces of this prism and are at a greater distance from the rare earth ion. The dimensions of the ethyl sulphate ion are similar to that found in KS0 C 58/AC/11/680. 2 4 s,
with the
R(hkl)

The chain

0-10

59/OS/X/0-14 () 58/AC/X/0-26 Main Vol. p. 135 D. R. Fitzwater and R. E. Rundle, 59/. Krist./112/363
See also

C2 H8

Ethane

H 3C- -CH,
C-H
1-093 (ass.)

C-G
1-534

/HCH
109 45'

3 (D 3d )

59/JCP/I/2

Main
Plyler,

Vol. p.

M 135

H. C. Allen, Jr. and E. K.

59/JCP/31/1062

C a H g Br 2 Si
C-H
mm
(CH 3 ) 2 SiBr 2
C-Si
1-92

Dimethyldibromosilane
Si-Br

/HCSi
0-03

,/CSiC
109-5
(ass.)

ZBrSiBr
109-5

1-09 (ass.)

0-06

2-21

109-5

(ass.)

Also assumed :

(C iv )

methyl groups staggered relative to bromine atoms. 57/BCSJ/E/l supersedes 49/JCP/E/3

M.

Main Vol. p. 136 Yokoi, 57/BCSJ/30/100

C 2 H 6 CdCl 2 N 2
CCH
HIsT
e
l

Monomethylureacadmium chloride
3

CRYST.

a 1 -* 5 a6

^-ci^o

r
04

oici^P

5
1

^*ci-S?
1

= = = b = b = c d = = e / =

2-63 (av.) (2-58-2-67) 2-60

/_aW =

96

(av.)

2-18 2-18
1-27

1-39
1-36 1-45

Cd cT
1

(errors uncertain)

C.S.

(Cj)

58/OS/X/0-18

M.

Nardelli, L. Coghi

and G. Azzoni, 58/Gazz.

chim. ital./88/235

[C 2

H N0
6
i!

]+

C2
Copper(i) chloride-azomethane complex

M
/_a
1

87s

C 2 H 6 Cl Cu N a
!!

cryst. **
a i =-109
14'

/
C\[
...

=2-368l

(cr=13')
(<x=12')

a 2 =2-319

Cu

\V/oJ
Cl/ x
Cl

/>C \ Vcu^-N^ N \//


s
2

" H c " N Nl
3

5?

Wa=0-006) a 3 =2-547J
6
U

/_a*a*= 9539' /.a 1 a 3 =10437'

(o-=12')

Cu

\.

CH 3

X
/

e
rf

Q(

=1-993" (ct=0-016) =1-257 (<r=0-030) =1-459 (ff=0-026)

^ 1 6=1073'
/

(a=28')
(ct=28') (o-=28')

fl

A=1327'

/_a*b =1042'

C.S. I (C) (preferred) or 1 (C x ) The crystal contains infinite chains of copper


molecules.

and chlorine

ions linked in

=12556' ((7=74') =1164' (ct=73') (ct=93') Z'* =1180' pairs by azomethane

ZW

Z*

R =

0-109 (three-dimensional data)


I.

60/AC/X/0-1 (**) D. Brown and J. D. Dunitz, 60/AC/13/28

C 2 HCl 2 Te
CI

oc-Dimethyltellurium dichloride

cryst. **
87-6 86-4 88-0 88-0
0-8)

H 3 C-0_

w
62
|

a1

a2

H C*T
3

= 2-08 = 2-10 (a = 0-03)


m

b1 42
(o-

= = =

2-48

/_aW =

^a

= = =

98-2
1-1)

2-54
0-01)

= = IbW =
/_b l a* /.a 2 i 2
(o-

(cr=
/_bH*
(cr

172-3
0-3)

C.S.

(C t )

CI
is

(Cs ) but approximates to that of a trigonal-bipyramid, with one b l and b % bonds are bent away from 180 towards the methyl group. The difference between b 1 and 2 which is significant, may be due to packing forces in the crystal structure. The intermolecular Te-Cl distances are shorter than the sums of the van der Waals radii and the chlorine atoms tend to complete the octahedral co-ordination around the tellurium atoms. [R not quoted. Three-dimensional refinement] 58/AC/X/0-5 (**) G. D. Christofferson, J. D. McCullough and R. A. Sparks, 58/ AC/11/782
equatorial position vacant.

The molecular symmetry

The

>

[C 2

H N0
6

]+

Glycine-diglycinium sulphate (ferroelectric form) (**) and (ii) Glycine-glycinium chloride (**)
in
(i)

cryst. **
iB
ii

iA

is

ii

i'a

iO(H)
A

H 2 C-2-c
/c
\*

a bl
62
c

H3 n
C.S.
1

</- O(H)
(i, ii)

d
(C t )
(i)

= = = = =

1.55 1-29
1-23

1.51
I' 25

i. 5o

/_ a b^

1-31

o
3 7

1-31
8

l-22

l-45

1-47

l-48

2-58

2-71

= Z* 2 = /_bW = = /_ac

115-3
115-1 125-9 109-3

119-2

113-3 122-2 124-7


110-2
(o-

111-3 122-9 110-2

0-3)

(a

0-007)

M.S.

The molecule contains two glycinium ions, A and b, and one glycine zwitterion (C 2 H 5N0 2 ). The glycinium ions are planar. The hydrogen bond values reported include one very strong 0(H)---0 bond between a glycinium ion and a glycine zwitterion, whose role in the ferroelectric behaviour of the crystal is discussed. The asymmetry of the hydrogen atom in this The molecule
confirmed by neutron diffraction studies, is approximately planar with a maximum displacement of 0-04 A for the nitrogen atom (see 57/OS/X/0-2). There is an unusually close approach of 2-57 A between the oxygen atoms of the glycinium ion and the glycine zwitterion. For other intermolecular distances see 60/OS/X/0-4. The acid hydrogen atom is shown to be on 0(6 2) in i and on Oft 1 ) in ii. [non-observed terms included] (I) 59/PR/X/0-1 (**)
is

bond

(ii)

0-17

(i)

0-098

(ii)

(II)

57/OS/X/0-2 60/OS/X/0-4

(**)

(I) S.

(II)

T.

Hoshino, Y. Okaya and R. Pepinsky, 59/PR/l 15/323 Hahn and M. J. Buerger, 57/. Ara*./108/419; T. Hahn, 60/.

iTrai./l 13/403

88s

C
Azomethane See C 2 HCuClN2
in Methylurea nitrate
a

C a HN

C 2H 6N 2
CgH 6 N a O
NH 2
O
b1

cryst. *

C
.

b'/

b* js

= = = =

1-28 1-29 1-30

/_ab l /_ab*
/_b 2 b 3
to nitrate

= = =

122-1

116-8 123-4

1.44

&

\.

Hydrogen bonds
1 J

group

Hi
C.S.

0---0 0---N
M.S.
0-11

= =

2-59
2-94, 2-91, 2-94

(C,)

R(hkO)

0-13,

(M/)

Planar molecule [Refinement in progress]


J.

57/AC/X/0-23 (*) H. Bryden, 57/AC/10/714 cryst. *

CjHgN g

H c

rrans-Nitrosomethane dimer b/
\ c

a b
c

N-2-N
CH
3

= = =

1-22

1-25
1-57

lab /.
,/fc

= = =

126 109 125

C.S. 2/m (C,) or mm (C) (Preliminary report, full account to be published in Bull. Soc. chim. 0-12 R{hkQ) 0-12, R{hk\)

beiges)

59/AC/X/0-24

(*)

M. van Meerssche and G. Germain, 59/AC/12/818

C 2 H 6 N4 PtS 2
c
ai
41 i2

cis-

[Pt(NH 3 ) 2 (SCN) 2

cryst. *

= = =

a2 2-29
2-31

2-0

c2

d1
</

= = = =

1-55

Z^aW =
/.aH 1
1 2 ^l* *

1-56

1-24
1-30

/_aH*

= = =

87 95 89 88

C.S.

(C x )

M.S.

The

nitrogen and the sulphur atoms lie in a plane which includes the platinum atom. groups are linear and make angles of approximately 70 with this plane.
la. la Bleidelis,

The SCN
(*)

57/OS/X/0-16

57 IKrystallografiyaj2l218

C 2 H $ N4 PtS 2
HjN^o
1

trans- [Pt(NH,) t (SCN),]

CRYST. *

a1

a2

>NH

b1
b2

A c
Id'

= = = =

2-13

2-10 2-26 2-27

2
rf

d*

= = = =

1-60 1-59
1-25

/_a>b*

,/a 2 * 2

/_a%^

1-30

/a 1 * 1

= = = =

84-5

93 87
95-5

N
as.
M.S.
i

(co The nitrogen and

the sulphur atoms lie in a plane which includes the platinum atom. groups are linear and make angles of 78 (/^bh 1 ) and 72 (/_b 2c z ) with this plane.
la. la Bleidelis

The SCN
(*)

0-21 (hOl), 0-30 (Qkl)

57/OS/X/0-15

and G.

B. Bokii, 57 /Krystallografiya/2/28l

C 2 HCdCl N 4 S
2

C^

M
,/COC
111-5

89s

C 2H4
C-H
1-094

Dimethyl ether

C-O


It

0-006

1-416

0-003

1-5

C-C
2-342

<A^c-H>*

0-082

0-008

<A' 2c-o>* =

0-050

0---H
0-010

C-H

0-005

H---H
1-78 (ass.)
(I)

2-060

0-010

2-59^ 3-29

59/JCP/E/l

was shown conclusively that the methyl groups undergo restricted rotation about their equilibrium positions, for which the molecular symmetry is mm (C 2t,). (I) K. Kimura and M. Kubo, 59/JCP/30/151

C-H
1-093

C-O
1-417

ZCOC
11137'

^HCH
10951'

6
429'

30'

is

the angle between the

C-O bond

direction

and the

threefold axis of the methyl group.

The methyl groups undergo

restricted rotation.
(II) 59/JCP/M/4 Main Vol. p. 138 H. Kasai and R.J. Myers, 59/JCP/30/1096

mm

(C 2t) )
(II) P.

C 2 H NO
7

Acetaldehyde-ammonia, C 6 H 16 N3 ,3H 2 See C 6 H 16 N 3

C 2 H 8 CdCl 2 N4 O a
H2
.N

Bisureacadmium dichloride

cryst.

d1 a

.'

Cl-^^b\

o^-CI

b
c

'^Sn^^Sn^S^
1

= 2-64 = 2-28 = *3 = 1-36


l

/_cd
/rfirf*

Lhc

= = =

117 126 134

Angles round

Cd

90

6
H 2 N
I

{errors uncertain)

N H2
C.S. doubtful because of statistical disorder Octahedral co-ordination round Cd atom

R=

0-12

57/OS/X/0-6

M.

Nardelli, L. Cavalca

and G. Fava, 57 jGazz.

Mm.

it al./87j

1232

C 2 H 8 CdCl 2 N 4 S 2
NH
C|
2
I
,

Dichlorobisthioureacadmium
a
b

cryst.
/.a * /_ab
2

"^\j!>/^
CI

Nh2

c
,

'

><
M.

</i\

d
Hl

= = = =

2-51

2-45 1-64
1-33

= = /_bW = /b c = = = ^- cd
1

^
and A. Braibanti, 57/Gazz-

103 106 129 113 115


123

{errors uncertain)

C.S.

m (O
Cd atom
57/OS/X/0-13
Nardelli, L. Cavalca
chim.
ital. /87/137

Tetrahedral co-ordination round the 0-114, R{h0l) 0-144 R{hkO)

90s

C 2 H 8 Cl 2 N4 PbS 2
Dichlorobisthiourealead(n)
NH,
/

CgH.Cl^PbS,,

CRYST. **

/ H,N

^
S
-

CIW.-..V
2

/* 1 c 1 =95-2
1

Ich* =84-7
/.fl 1 a 2 =78-0

NH, NH,

a 2 =3-17 6*= 3-02


6 2 =3-04
c1 2 c

Z.iV=91-3
Wo-=0-03)

Za

* 1 =80-4

ilk h n V:
2 n

= 3-10

,/a 2 6 2 =78-3 /.a 1 * 1 =65-1

Zrf* 1 =75-6 /_db* =80-2


^rfc 1

NH,

=2-92 d =2-75' (<t=0-04)

/> 2c 2 =61-9 ^6 1 A 2 =84-1


(a=l-0)

/.&

=83-6 =88-3

H,N
C.S.
1

(Cj)

The

co-ordination polyhedron (in broken lines on the diagram) round the

Pb atom

is

distorted trigonal prism, with a chlorine

atom near the

centre of a prism face.

The

co-ordination
R(h0l)

number

is 7.

R(hk0)

= =

0-114,

R(hU)

0-180, R(h2t)

= =

0-149 0-160

observed reflections only.

M.

Nardelli

59/AC/X/0-32 (**) and G. Fava, 59/AC/12/727

C 2 H 8 Cl 2 N4 S 2 Zn
H 2 N_,
Zn

Dichlorobisthioureazinc

CRYST. **
/_ab
l_ac x

c NH,
d1

a=l-78 6=1-28
<;=2-35 </=2-32

(o-=0-02) (<r=0-03)

=118-6 =108-6

(a=l-5)
((7=0-7)

NH,

NH 2

(a=0-01) (a=0-01)

lbW= 122-6
/_c^
Z_d 1

a a
C.S. 1 (Ci) M.S. mm (C 2r ) Tetrahedral co-ordination round Zn. The 0-148

= 111-5 d i = 107-3

(a=l-9) (a=0-2)
((7=0-2)

SC(NH 2

groups are planar.

58/JCS/X/0-2 (**)

N. R. Kunchur and

M. R.

Truter, 58/JCS/3478

[C 8

N]1+

in

Monoethylamine hydrobromide (low-temperature


form)

CRYST. **

/ HC
3

CH 2

\NH

C-G
3

=
==

1-521

0-014
0-012

Z.CCN =

10916'

C-N

1-499

C.S.
R(h0l)

m (C.) M.S. m (Cs

or 1 (C x ) ) with the molecule situated in a mirror plane 0-03 [contributions of atoms in assumed positions were included]

58/AC/X/0-24

(**)

F. Jellinek, 58/ AC/1 1/626

C 2 H 9 N 8 NiS 2
[C,H 8 N 4 S 1 ]+

M
in

91s

Diformamidinium disulphide dihalide monohydrate


[(H 2 N) 2 CS-SC(NH 2 ) 2 ]X 2 with
a
b

CRYST. *

= =

X =
c

Br, I

2-044
1-76

(a
(o-

= =

0-02)
0-04)

1-34

(a

= =

0-04)

H 2 N-C
\

VC NHi
NH2

Dibromide
l_ab

104
121-2 119-0

(ff=

1)
'

Di-iodide 98-9 (a

1-2)
}

Z*V=
/_<?=
/.^a-ai 2

H 2N

/_b*<*= 118-3

p*-*
(a

122-9\, (ff=2 113-l/


116-3 104-8
(a

3)

3)

89-2

C.S. 2 (C2 ) 0-083 (X

= =

0-095

(X

= =

M.S. 2 (C2 )
Br;
I;

2 zones) 2 zones)

The thiourea groups are planar to within the limits of observation. Including non-observed reflections 58/ACS/X/0-4 [R low owing to presence of heavy atom] 57/ACS/X/0-1

(*)

O. Foss, J. Johnsen and O. Tvedten, 58/ACS/12/1782 O. Foss and J. Johnsen, 57/ACS/11/189

C.H.S1

Dimethylsilane

H
C-Si
(1-871)

Si(CH 3) 2

/CSiC
(Ul2')

C-Hf
1-093

Si-Hf

0-005

(ass.)

1-485

0-005

(ass.)

(C 2 ) Values taken from

mm

59/JCP/M/10

Main

Vol. p.

CH 3SiH 8

M 141

57/JCP/M/2

L. Pierce, 59/JGP/31/547

C t H,N 6 NiS 2

Dithiocyanatotriamminonickel (u)

CRYST. *

C
I

N
a

206
2-07
2-62
1-13

(<r

0-03)

-NH 3
'S^

b
c

(
(or
(o-

0-03) 0-02) 0-05) 0-04)

N-C
c-s

1-70

C
I

N
M.S.
Nickel has a square pyramidal configuration, with Ni at centre of base of pyramid. Octahedral co-ordination is provided by the sulphur atom from a neighbouring molecule, to give endless chains of octahedra. 59/OS/X/0-17 (*)

M. A.

Porai-Koshits, 59/^Aar. Neorg. Khim./4/730

92s

C3

C 2 H 12 NNiS 2
cryst. *

C 2 H12Ne NiS 2
s
Id

trani-Dii5othiocyanatotetramminonickel(n)

c
Ic

N
H 3 N-^ JL-NH,

H,N^|>NH,
N
I

a -. 2-15 2-07 6

(a

{a

= =

0-02)
0-03)

= =

1-20
1-61

(or

(a

= =

0-05)

0-04)

C.S. 2/m (C 2ft )

around the Ni.


R(hk0)

groups form a rectangle of sides 3-00 and 3-08 Octahedrally co-ordinated nickel. The 3 The NCS groups are perpendicular to this.

NH

A
(*)

0-214,

R(M)

0-242

57/OS/X/0-17
E. K. Iukhno

and M. A. Porai-Koshits, 57 /KristallograJi)ial2l239

C a HgN 2 Hg-C = C-N =

Mercury(n) cyanide, Hg(CN) 2


1-986 1-186

cryst. **

0-016 0-024

ZCHgC = ,/HgCN =
atom

171 173

2 2

Hg---N
axis).

2-70 (inter-

molecular)

C.S. 2 (C 2 )

(with the mercury

in a special position

on a two-fold

M.S. 2 (C 2 )

R=

= C2U

The molecule deviates significantly from linearity. Some interaction exists between the mercury atom and the two neighbouring nitrogen atoms. The positions of the light atoms were established by neutron diffraction. 0-081 (X) 58/ACS/X + N/0-1 (**) 0-089 (N) J. Hvoslef, 58/ACS/12/1568

Uranium dicarbide
3-90, 3-54

powder

U-U = U-C =
R=

C-C
59/AC/N/l
(I)

1-34

2-325, 2-59
(*) using .ST-ray results

0-146 (neutron diffraction)


(I)

from

(II)

48/JACS/X/0-1 and

(III)

48/JACS/X/0-2

See

[C 2 ] 2 -

(II)

(III)

A. E. Austin, 59/AC./12/159 R. E. Rundle, N. C. Baenziger, A. S. Wilson and R. A. McDonald, 48/JACS/70/99 L. M. Litz, A. R. Garrett and F. C. Croxton, 48/JACS/70/1718

C3
Electronic state

SHORT-LIFE SPECIES

C-G
1-305
1-281

,/

CCC

A Z

IJ (ground state) calculated from 56/OS/UV/6


55
(-Dooft)

180 180

(linear)

59/OS/UV/7

Main

Vol. p.

M 143

D. A. Ramsay, "Advances in Spectroscopy", Ed. H. W. Thompson, Interscience Publishers, N.Y., 1959, page 1. N. H. Kiess and H. P. Broida, 56/Canad. J. P^./34/1471

C 3 H a Cu 3 O g
C 3 C1 3 N3
ci

M
Cyanuric chloride

93s

CRYST.

N'%
I I

C C '

ci

N ' s ci
143 58/JCP/Q./3 Main Vol. p. F. J. Adrian, 58/JGP/29/1381

2m (D 3h )

established

C 3 F, ,N
N(CF 3)
S

Perfluorotrimethylamine
144 56/JACS/E/4 supersedes 55/OS/E/l Main Vol. p. R. L. Livingston and G. Vaughan, 56/JACS/78/4866

C 9 HN
b

Cyanoacetylene

H Crg

-G
definition.

10574

a1 1-2054

1-3775

11585
(I)

values

see

paper for

(Ceo.)
(I)

58/JCP/M/6

C. C. Costain, 58/JCP/29/864

(C-H)

1-069

*2 a' c 0-001 0-002 1-157 9 0-001 1-378! 1-204, These parameters were calculated from the results of Westenberg and Wilson (50/JACS/M/l), assuming that C-H C-D in the normal and deuterated compounds.

(C-D)

a1

0-006

1-064

(II) (II) J.

57/OS/R/2

H. Callomon and
CRYST, **

B. P. Stoicheff, 57/Canad. J. PAjrj./35/373

0-95

0-10

1-18

0-02

1-38

002 C(H)---N

1-14

0-02

All

bond angles 180

3-27

C.S.

m (C,) (ass.) or I (Q) All atoms in the molecule are linear to within 0-015 A. 0-05 (III)
(III) F.

58/AC./X/0-18 (**) Main Vol. p. 144 V. Shallcross and G. B. Carpenter, 58/AC/11/490

C 9 H 9 Cu a O,
Cu'-0(C0 3) Cu'-O(OH)

Azurite,

Cu 3 (OH) 2 (CO s ) 2
Cu"-0(C0 3 ) Cu"-0(OH)
1-92, 2-01

CRYST.

= =

1-88

1-98

005
0-05

2-04, 1-99

0-05

005

These four oxygen atoms form a nearly square planar arrangement around the copper Cu'.

These four oxygen atoms form a nearly square planar arrangement about the copper Cu".

G-O =
/_ab
/_ca

(a)

1-30, (b)

1-27,

(c)

1-24

= =
1

113-5,

/_bc

0-05

Cu"-0(CO s
The

2-38, 2-83

0-05

126-1,

121-9

nearer of these two oxygen atoms lies almost on the axis perpendicular to the above plane and passing through its centre; but the other one
lies far

C.S.

M.S.
fl(100)

see

(C x ) above.
0-12 4 ;

off

it.

For

details of the co-ordination structure see the original paper.

fl(010)

0-08

jR(001)

0-07 9

(all reflections

included) 58/AC/X/0-38 (*) G. Gattow and J. Zemann, 58/ AC/11/866

94s

C3 s
Malononitrile

Ca H aN ^-a"^!

C3 H 2 N2 CH 2 (CN) a
C-H
109
(ass.)

C-C
1-460

C-N
1-158 (ass.)

ZHCH
105-6

ZCCG
113-6

mm

(C 2 )

58/JACS/M/l
N. Muller and D. E. Pritchard, 58/JACS/80/3483

C3 HaO
H
O V b C C C i
1

Propynal (propiolic aldehyde)


b'
1

Values given arc


J1

ra

values

H
42 a1 a2
c

= = = = =

1-208

i-444 g
l-055 s

1-106 4
1-215

0-001 0-001
0-001

Z* 1 * 2 =
/_a%*
/jflc

= =

17824' 11354'

12347'

10'

10' 10'

0-001

0-001

(Cs )

145 59/JCP/M/9 Main Vol. p. C. C. Costain and J. R. Morton, 59/JCP/31/389

[C 3

2 2 6 ]

in

Sodium mesoxalate monohydrate


H---H

powder

OOC

OH

2-8

\ C/ / \OH OOC
C3H3CI

is

Nuclear magnetic resonance observations show conclusively that the ion a gem-diol, and that no water molecules are present in the crystal. 59/TFS/Q./1 E. O. Bishop and R. E. Richards, 59/TFS/55/1070

Propargyl chloride

jH
"'

a1
c

'c

c
\

ci

= 1-207 = M58

(ass.)

b1 *2

= =

1-060
i"

(ass.)

1-7802

090

ass -) (

b l a* =

112-15

58/JCP/M/4
E. Hirota, T.

Oka and

Main Vol. p. 145 Y. Morino, 58/JCP/29/444

C 3 H 3 C10
H
N

Acryloy]
H
a1 a2
b
c

c-2V / \o'
,

V
CI

c To t-^o b

= = = =

1-44
1-36 1-20

1-74

0-03 0-02 0-02 0-02

/.aJa 2
l_a l b

= =

120

bc

3
125

(C)

Planar molecule.

The

trans-form predominates

57/BCSJ/E/2 T. Ukaji, 57/BCSJ/30/737

C 3 H4
C3H3N
H

M
Vinyl cyanide (acrylonitrile)
H
a1 1-38

95s

a*
1-46
is

Za 1* 8
120
(I)

109
planar,

1-16

/_ab 120

The molecule

(Ct )

57/OS/E/5

N
a1
a2

l-338 9 l-425 6
a)

0-001 0-001

fci

62

= =

l-086 3

1-163

m(C

121-7 /_a>b % (II) 59/JCP/M/2 Main Vol. p. 146 (I) M. Rouault and C. St.-Arnaud, 57/Canad. J. P/y>y./35/504 (II) C. C. Costain and B. P. Stoicheff, 59/JCP/30/777

0-001

^aW =
=

122-6

0-001

C s H 3 NO
H

Acetyl cyanide (pyruvonitrile)


a1 1-490 a2

H^C-^i-C^

0-010

1-466

0-010

be
1-086

0-005

1-226

0-005

\'

ZHCH
1-164

0-005

10844'

30'

124 3'

1'

V
N

/_a x a % 11459'

180

(ass.)

59/JCP/M/15

L. C. Krisher and E. B. Wilson, Jr., 59/JCP/31/882

C3 H3 N

i-Triazine

C-H
1-084
I I

C-N
(ass.)

1-338

N s .N
c H

Z.NCN
127

^CNG

0-001

113
to

The molecule was assumed m (D 3h )


J. E. Lancaster

be planar.

56/OS/R/3

Main

Vol. p.

M 146

and

B. P. Stoicheff, 56/Canad. J. Phys./34/l0l6

C3 H4
a
1-311,

Allene
b

1-081

/_ab 120-8
[121-5]

/_bb
(I)

c c
a

A b

H
'
1-06
9

59/ACS/E/l

116(II)

1-309 0-001
(ass.)

1-061

0-004
(r )

[122]
[120-5]

57/JCP/I + R/l 116-00-5


(III)

58/JCP/I/5

1-308

(r

1-080

119

[Errors not quoted]

(IV) 59/PRS/I/l

Main

Vol. p.

M 146

42m (D id )
A. Almenningen, O. Bastiansen and M. Tnetteberg, 59/ACS/13/1699 K. N. Rao, A. H. Nielsen and W. H. Fletcher, 57/JCP/26/1572 (III) J. Overend and B. Crawford, Jr., 58/JCP/29/1002 (IV) D. R. Eaton and H. W. Thompson, 59/PRS/A250/39
(I)

(II)

96s

CS H 4
cpc/oPropene
H H
A1

C 3 H4

i2

1-300

1-515

1-070

1-087

0-004

/.a 1 * 1 149-9

/_bH*
114-7

0-2

blc S-

o'

""x.

mm

(C 2v )
P.

H. Kasai, R.

J. Myers, D. F. Eggers

147 59/JCP/M/l Main Vol. p. and K. B. Wiberg, 59/JCP/30/512

CS H 4

Propyne (methylacetylene)

h^c-Wa'h
\
rg

b1

ft

1-0562

1-1054

1-2062

1-4589

/_b 2 a* 110-2

values

for definition see paper.


[skeletal

3m (C 8e )

symmetry

oo

((?<)]

58/JCP/M/6

Main Vol. p. 147 C. C. Costain, 58/JCP/29/864

C,H 4
\<

Acraldehyde
*

Consistent with

a1 a*
b
c

V c-^-o
m{C,)

= = = =

1-45

/_aW =
l_a}b
l_a*c

122-1

1-36
1-22

= =

122-1

120

1-09

57/JCP/M/18
R. Wagner, J. Fine,
J.

Main

Vol. p.

M 147

W. Simmons and J. H.

Goldstein, 57/JCP/26/634

C3H4

jS-Propiolactone
H 2C
I

CHj

Consistent with
I

C-H
1-08 (ass.)

C-C
1-52

C-O
1-44

C-O'
1-18

,/COC
90

,/CCO'
143

Z.HCH
112

(C,)

(planar)

N. Kwak,

J.

147 56/JCP/M/l Main Vol. p. H. Goldstein and J. W. Simmons, 56/JCP/25/1203

C,H 4 O t
a1 b1
b
2

Acrylic acid

/a 1

**

OH

Z.aH 1
to

= = = =

0-03 0-02 120 2 120 3


1-44
1-22

a2 b2

/M

/_a 2c

= = = =

1-36

143
120 125

0-02

0-03

1-08 (ass.)

(ass.)

The molecule was assumed


trans-forms of the molecule.
tn (C.)

be planar.

No

distinction could

be made between

cis-

and

59/BCSJ/E/3 T. Ukaji, 59/BCSJ/32/1266

C3 H NO
5

c3
Malonic acid
OH 2-0

97s

C,H 4 0<

CRYST. *

HaC

o
HO
C.S.
1

O(H)-

= = c = O =
a
b

1-52 1-22
1-31

a1
b1
c
1

2-68

0(H)---0

= = = =

1-54
1-24
1-29

/_ab=
/.ae
/_cb

= =

119 113 128


Z.00
1

Z.a 1 i 1 /.a 1 * 1

2-71

Z* 1* 1
110

= = =

117 115 128

(C x )

M.S.
R(0kl)

The molecule

is not planar. One carboxyl group, the other is rotated through 90. 0-13 0-16, R(hk0)

ft

1 1

is

turned 13 out of the plane aa 1 while

J.

57/AC/X/0-1 (*) A. Goedkoop and C. H. MacGillavry, 57/AC/10/125

C S H S C1
6

cycioPropyl chloride

Hs
It is also

V
C

"X
\
<"
2

ai
ft

= =

aa
ft*

\ *?H

^/ftifta

= a s (333.) = 1.513! q-OOOI = (ass.) = 1-105 0-001 = 114-6 0-3


ft"

<:

1-7780

0-0001

8 /.ft *

120-89

0-02

H' ^H assumed that the plane of the carbon atoms

bisects

b xb l

J. P. Friend

148 58/JCP/M/5 Main Vol. p. and B. P. Dailey, 58/JCP/29/577

CjH 5 F
d
\

2-Fluoropropene
a1 1-488 (ass.) a2
1-353 (ass.)
c
(ass.)

ft

d
(ass.)

H-_-^
H

^.C ol

X^> h
|

1-090
(ass.)

1-070
(ass.)

1-324

ZV 2
12445'
(ass.)

Lbb
10711'

/_ah
120

^aH
11547'

V|b
H

H
59/OS/M/4
L. Pierce and J.

The

values assumed are those for the corresponding bonds in propylene (propene) (57/JCP/M/13)

M.

O'Reilly, 59/J. Mol. Spect.13/536

C3H5N

Propionitrile

C-H =

1-0914 1-4735 1-5479 1-1566

HjCCH 2 C
Barrier to internal rotation also given

a8

a1

a1 a3
6

= = =

0-0015 0-0015 0-0015 0-0015

/_a %a x

H0-5
109-3

ZHCH =

0-05 0-15

57/JCP/M/19
R. G. Lerner and B. P. Dailey, 57/JCP/26/678

C H NO
3 B 2

2-Cyanoethanol (ethylene cyanohydrin)


2

NCCH CH OH
C-H
1-10 (ass.)

G-C
1-52-1-54
(ass.)
is

C-C' 1-48 0-04


with
,/

C-O
1-45 (ass.)

C'-N
1-16 (ass.)

ZCCH
109-5
(ass.)

/_CCC
109-5-112

Stable rotational position

C'CG-CCO

180 (trans-form)

56/BCSJ/E/3

M. Yamaha, 56/BCSJ/29/876

98s

C 8 H,
cpcioPropane

C3 H 8
CH, H,C
52m (D 3h)

/
CH,

C-G
1-524

C-H

ZHCH
120

0-014

1-07 (ass.)

56/JCP/I/8 (supersedes 55/OS/I/3

Main

Vol. p.

M 149)

H. H. Gunthard, R. C. Lord and T. K. McCubbin, 56/JCP/25/768

C3 H8
H
H

Propylene (propene)

^H

ai

H^C-^c',

Vh
I

a*
bl b2

H
a1
is

b3

= = = = =

1-488
1-353

/_a 2 b l
(ass.)

1-090

= = /.tW =
/.aia*

124-8

/_a*b 3 107-2

1 = 120

(ass.)

1-070 (ass.) 1-070 (ass.)

assumed to coincide with the rotation axis of the methyl group. (I) 57/JCP/M/13 (I) D. R. Lide, Jr., and D. E. Mann, 57/JCP/27/868 The microwave spectrum indicates that, in the equilibrium configuration, one methyl hydrogen eclipses the methylene group. (II) 58/JCP/M/8 (P.) (II) D. R. Herschbach and L. C. Krisher, 58/JCP/28/728

C 3 H 6 Br a O
I

Acetone-bromine,

addition

compound

CRYST. *

N:'
o
Br

c>

-.1

x Br

J
H3C

.Br

Br

/!

1-51

= c = d =
*

1-22

2-28 {a
2-82
(ex

= =

0-006)

Za^ 2 = l_d d* = = /_cd


x

112 110 180

0-028)

CH

C.S. I (C)
Infinite planar chains of alternate acetone

and bromine

molecules.

R(hk0)

0-13, R(0kl)

=
1
:

0-10

59/ACS/X/0-2 (*) O. Hassel and K. O. Stremme, 59/AGS/13/275

C 3 HC1 2
CI

3-Dichloropropan-2-ol (ay-dichlorohydrin)

by
H-.C

C-H
CH

X'
H 2C

OH

1-10 (ass.)

1-54 (ass.)

1-45 (ass.)

/>
1-78
CI

ab

0-02

109-5

and

1-5

111

10

1-5

Stable rotational position

is

with /jb x -(c

70

10

aW-ah =

180

56/BCSJ/E/3

M. Yamaha, 56/BCSJ/29/876

C3 H g O
CgHgNjjOj

C3
in 4-Amino-3-isoxazolidone hydrochloride
(cycloserine

M
= =

99s

cryst. *

hydrochloride)
/_a x a*
100-7
106-2 109-5

=
= = = = =

1-55

/_cH 2

126-0

C CH
c>/

Za 2* 1 =
41

1-43 1-27
1-32

\J

6
cl

HN
d

CH,

= = /_dc l /_cW =
^Prf

IbW =

124-2
109-0

113-6 109-5

/^aW = ^c 2 a 2 =

111-6

As

c*

1-47
j.

N(H)---C1

3-14, 3-16, 3-24

1 {C x ) In the earlier publication the ring is stated to be very nearly planar. Of the ring atoms, the oxygen lies furthest from this plane, at a distance of 0-06 A. The ring nitrogen apparently bonding. takes no part in [Short report only. The list of calculated and observed structure R(hkl) =0-14 (observed terms only). 57/AC/X/0-32 (*) factors is not reproduced]

C.S.

56/AC/X/0-31
J.

W. Turley and R.

Pepinsky, 57/AC/10/480 and 56/AC/9/948

Cs H 8

Acetone

H C
8

HS
the
Skeletal

\C / C
bonds.

C-H
1-09

C-C
1-52 ,

C-O
1-24

,/CCO
118-5

The carbon-oxygen

skeleton

is

planar.

There

is

but

little

rotation of the

CH 3 groups about
(I)

C-C

symmetry:

mm

(C 2v )
(I)

56/OS/E/3

C. Romers and J. E. G. Creutzberg, 56/Rec. Trav. chim./75/33l


/.

C-H
1-0860-010

C-C
l-5150-005

C-O
1-215 (ass.)

CCH

,/HCH
[10840']

^CCC
11614'1
(II)

/.CCO
[12153']

Angle between axes of methyl groups

11016'1
119
(II) J.

59/JCP/M/18
Vol. p.

mm

(C ge )

Main

150

D. Swalen and C. C. Costain, 59/JCP/31/1562

CgHgO
H
2

Propylene oxide
|c J
c

0-_<!_r H
1

,1

> "

1-513 0-020 a2 /jta* 1-471 Assumptions: a 1


cl

121
c*

cs

= =

b1
c 5

1-082

a = 56-2lt = b 2 = 1-436 = c = 1-09

,5C c >\7< V
H
t

a
is

C 1

V
the angle between the plane of the ring

= Ach2 = /_c*c* =
Z^a
1

158-1
116-3

109-5

H and the methyl group. 151 57/JCP/M/15 Main Vol. p. J. D. Swalen and D. R. Herschbach, 57/JCP/27/100

M
[C 3

100s

C,
Sg] 2

[C 8

HQ
8

7 S,]-

in Acraldehydesodium bisulphite addition

cryst.
106 109 109 108-110

compound C-C = 1-54 C-O = 1-43 C-S = 1-78 S-O = 1-42 0(H)---0 = 2-6-2-7
The
is

= = ZSCO = ZOSO =
Z.CCC
,/CCS
(errors uncertain)

structure

is

disordered, so that the ion appears to have a plane of symmetry:

the

OH

group occupies

statistically all four positions

on the a- and the y-carbon atoms.

The sodium
56/OS/X/0-1

octahedrally co-ordinated.

T. You-Chi, H. Jeu-Yung and C. Kung-Du, 56/ Acta Chim. Sin./22/391

C 3 H 7 C1
C-H
1-09

1-Chloropropane (n-propyl chloride)


C-C
l-53 s

C-Cl

Z.CCC
0-02
109-5

Z.CCC1
2-5

0-02

l-77 B

111

<A' 2 >*

0-067

0-036

0-051

Mainly gauche form in vapour, but about 20 trans-form also present. 5 Azimuthal angle for gauche form = 59 58/JCP/E/4 Y. Morino and K. Kuchitsu, 58/JCP/28/175

C s H 8 Ba0 8 S 5 C 3 H,As
As(CH,) 8
Skeletal

BaS 5
See [S 5

,(CH 3 ) 2 CO,H a O
26]

in Section

Trimethylarsine
As-C
1-959

/_CAsC

0-010

96

(ass.)

symmetry: 3m (C 3 )

59/OS/M/6
D. R. Lide,

Main

Jr., 59/Spectrochim.

Vol. p. 154 Acta/15/473

C3 H 9 B
The methyl groups are shown
L. A.

Trimethylborine
to rotate freely (by comparison of observed

and calculated entropy values). 59/OS/R/4 Main Vol. p. 154

Woodward, J. R.

Hall,

R. N. Dixon and N. Sheppard,

59/Spectrochim. Acta/141249

C 3 H 9 BrSi
(CH 3)SiBr

Trimethylbromosilane
C-Si
Si-Br 2-24

C-H
1-093
(ass.)

,/HCH
0-02

^CSiC
109-5
(ass.)

1-81

0-02

109-5

(ass.)

(I)

56/JCP/M/7
57/BCSJ/E/l

See also (II)

Skeletal

symmetry:

3m (C 3t) )
(I) J.

Main

Vol. p.

M 155

F. Ollom, A. A. Sinisgalli,

H. N. Rexroad and R. C. Gunton, 56/JCP/24/487

(II)

M.

Yokoi, 57/BCSJ/30/100

C 3 H 9 ISi
(CH^jSil

Trimethyliodosilane
C-Si
1-81
(ass.)

C-H
1-093 (ass.)

Si-I 2-46

ZHCH

0-02

ZCSiC
109-5
(ass.)

109-5

(ass.)

3m (C 3 )

56/JCP/M/8

M. N. Rexroad, D. W. Howgate, R.

C. Gunton and J. F. Ollom, 56/JCP/24/625

[C 8 H,S]+

M
Trimethylamine-i
H3 C

101s

C8H 9 I 2N

ne, 1
a2

1 a<dditi on

compomnd
l_bc l_ca}

CRYST. *

a3

H 3 C ^/i

b
c

H3 C
C.S.

= = = =

1-48

1-44

2-27 2-83

(a == 0-070) (a == 0-009)

Z.ca 3

= = =

179
ca*

107

114

(C.)
is

The nitrogen-halogen arrangement


R(hk0)

linear;

the

compound

is

not a

salt,

0-137, R(h0l)

0-167

[(CH 8 ) 8NI] + I _ 59/AGS/X/0-5

(*)

K. O. Stremme, 59/ACS/13/268

C 3 H 9 In
inter

Trimethylindium

CRYST. *

h 3c

CH,

;
...

03\/
.-In-

* CH intra

HjC'v^
C.S.
1

oJ

= = = = = =

2-12

/jxW =
/_a 2 a 3

119

2-06 2-15
3-11

3-59
0-01)

= 117 /_a}a* = 122 l_ba x = /_ba 2 = 73 /_ca*

Z.ba*

90

CHj

M.S. 4 (S t ) approx. for tetramer pseudo-tctramer is formed, as a flattened tetrahedron; and such tetramers are bound together through Me bridge bonds, a 2 is non-bridging, a 3 is used in intratetrameric bridging, and a 1 is used in intertetrameric bridging, b is a long intratetrameric bridging bond; c is a long intertetrameric bridging bond. 0-118 58/JACS/X/0-1 (*) Main Vol. p.
(Cj)

156

E. L.

Amma

and R. E. Rundle, 58/JACS/80/4141

C8 H 8N
(CH 8 ) 3N

Trimethylamine
C-N
1-472

C-H
1-09 (ass.)

ZHCH

0-008
107-1

/CNC
109-9

108-7

(C 8r ) (assumed)

58/JCP/M/2 Main Vol. p. 156 D. R. Lide, Jr., and D. E. Mann, 58/JCP/28/572

C8 H 9 P
G-H
1-090
(ass.)

Trimethylphosphine
G-P
1-841

,/CPC

,/HCH
0-2

0-003

99-1

107-0

1-0

Skeletal

symmetry:

3m (C 8 )

58/JCP/M/7 Main Vol. p. 157 D. R. Lide, Jr., and D. E. Mann, 58/JCP/29/914

[C S H,S]+

in Trimethylsulphonium iodide
a == b ==
''\

CRYST.
l_ab /_ac
l_bc

1-84
1-80
1-85

(o-

H3C

N CH
3

{a
(or

c
3

==

CH

or a

= = = =

0-06) 0-12)
0-12)
b

= = =

104 100 104

(a
(o(o-

= = =

7) 7)

9)

1-83
=

/_ab

Ibc

/_ca

=103

\
J

3m sym.
assumed

R=

C.S. m (CJ, I (Q) or 1 (C t ) 0-07 (partial three-dimensional data)

M.S. 3m (C 3e ) within

limits of the analysis

59/OS/X/0-12 (*) D. E. Zuccaro and J. D. McCullough, 59/. Krist./ll2/40l

M
[C 3

l2 s

C3
in Trimethylamine oxide hydrochloride
.

[C 3

H 10 NO]+
cryst. *

H 10 NO]+
H,C

XN V
.

OH

^ =
a2
6

/\
H C
3

= =

1-49(5) 1-50
1-42

= /Va 2 = /_aH =
/_a l b
,</a 2 a 2

104-7 110-7

109-2 111-8

CH,

C.S. R{hkl)

(C)

0(H)---C1 M.S. 3m (C 3v )

2-94

60/AC/X/0-8

(*)

0-24

C. Rerat, 60/AC/13/63

C H 12 ClCuN
3

S3

Tristhioureacopper(i) chloride

cryst. **

HiN
\

NH
c

H > N ' ^, \Ia 2 NH NHl fc'M* HjNji S Cu C.2J<\..^C X


S
,

J.

'"' C-

a '= 2-38
2 =2-31

a 1 =2-42 4 ~]
)

L nnmn Ai=2-34*HC7=0002
*
3J

= 112-1' Z^* 2 =109-8


/_a 1 a i
Z. fl

iii=101-3 /_a*b*= 106-2

Z^*^ 109-8
(cr=0-011) (ct=0-014)

av.c =1-816
2

HN </'
\

NH

av.rf

=1-311
/lac

^Cu^
C.S.

\ / ^,Cu^

U>c = l_cd=

/ya^^S
(av.)

/_bW=\Xl-l
(a
(cr

107-1

/_dW =
thiourea molecules in tetrahedral co-ordination. 0-186

118-4 (av.) 125-0 (av.)

(a

= = =

0-9)
1-8)

2-6)

1 (Cj) M.S. mm (C 2 ) for central CuS 4 grouping Continuous chain of Cu-S-Cu-S atoms. Each Cu has two bridging and two non-bridging

59/OS/X/0-19

(**)

C. B. Knobler, Y.

Okaya and R.

Pepinsky, 59/. Am<./lll/385

C 3 H 14 Na 2

11 S 2

Acraldehyde-sodium bisulphite addition

compound, tetrahydrate
See

[C 3

0,S 2] 2 -

C3
c-c
1-28

Carbon suboxide

occc
c-o

0-01

1-16

0-01

Deviations from linearity


55

up

to 10 are not excluded.

ODooa)

(I) 59/JACS/E/l R. L. Livingston and C. N. R. Rao, 59/JACS/81/285 For discussion of molecular symmetry, see (II) 59/OS/R/l Main Vol. p. 158 (II) B. P. StoichefF, " Advances in Spectroscopy," Interscience Publishers, N.Y., 1959, page 124

(I)

C3U2
U-U =
3-34, 3-48, 3-68

Uranium sesquicarbide
C-C
(I)

powder
1-295

U-C = 2-50, 2-56, 2-82 R = 0-20 (neutron diffraction)


(I)

59/AC/N/l

(*)

using ^T-ray results from (II) 51/OS/X/0-6

(II)

A. E. Austin, 59/AC/12/159 M. W. Mallett, A. F. Gerds and D. A. Vaughan, 51/J. Electrochem. &W./98/505

C 4 H 3 F3 C 4 HCo0 4
model
in

M
(cf. is

103s

Cobalt carbonyl hydride


is

Observations of the infrared spectrum at lower frequencies

which the hydrogen atom


(I)

on a

trigonal axis

and

55/JACS/Z/2 below) support a tetrahedral bonded in some degree to the cobalt atom

and

to three carbonyl groups.

see also (II) 55/JACS/Z/2, Main Vol. p. 159 (but ; note that ref. 55/JACS/Z/l was incorrectly quoted and should be replaced by 55/JACS/Z/2) This spectrum and the unusually large chemical shift of the proton resonance frequency are interpreted as showing that the hydrogen atom is bonded to the cobalt atom and buried in the electron cloud thereof.

56/JACS/Z/l

(Ill)
(I)

56/OS/Z/l

Gallup, 56/J.^.C.5./78/4185 (II) R. A. Friedel, J. Wender, S. L. Shufler and H. W. Sternberg, 55/JACS/77/3951 (III) F. A. Cotton and G. Wilkinson, 56/C/wm. and Ind./lZ05

W.

F. Edgell, C.

Magee and G.

(C 4

]+

SHORT-LIFE SPECIES

(HCCCCH) +
ion was found to be linear in the ground state

The

(X 2 i7) and
J.

in the first excited state

(A 2 77u )

56/OS/UV/5
H. Callomon, 56/Canad. J. Phys./34/l046

C4 H 2
C-H
1-046

HCCC C

0-009
a 1-205
b
(ass.)

aba

Diacetylene

1-376

in

0-002
.

The above

values were calculated

Other values corresponding to

on the assumption that different values of r (C-H)


J.

G-H = C-D

and C 4 D 2 (G-D) are given in the paper. 57/OS/R/2 Main Vol. p.

C 4H 2

M 159

H. Callomon and B.

P. Stoicheff, 57 jCanad. J. Phys./35/373

C 4 H 2 C10 4
O
cljC

Trichloroacetic acid dimer

single cryst.

and powder

/
\

\
,

H---H
CC,}

2-56

0-02

58/OS/Q./2

O -H-

Down,
P.

M. Goldman,

58/J. Phys. and Chem. Solids/71165

C 4 H 2 Fe0 4 H 2Fe(CO) 4 H---H = 1-88 0-05


E. O. Bishop, J. L.

Iron carbonyl hydride


59/JCS/Q./1

Main

Vol. p.

M 160

R. Emtage, R. E. Richards and G. Wilkinson, 59/JCS/2484

C 4 H 3 F3
a1 az as

1:1: 1-Trifluorodimethylacetylene
F 3 CCCCH 3
a1 1-455 1-464 a2 1-189
1-201 (ass.)
a3

C-F
1-340

C-H
1-097 (ass.) 1-105

/FCF
106-1

^HCH
108-5
(I)

(ass.)

1-455

3m (C)
1-340
(ass.)

57/JCP/M/16

1-455

10732'

10844'

3m (C 3r )
(I)

B. Bak, D. Christensen, L.

(II) 59/JCP/M/5 recalc. from 57/JCP/M/16 Hansen-Nygaard and E. Tannenbaum, 57/JCP/26/241

(II)

V.

W.

Laurie, 59/JCP/30/1101

M
[C 4

104s

C4
4
]

[C 4

]-

in Potassium

hydrogen maleate
a

O H O
O
C.S.

CRYST.

C/

1-37

0---(H)---0 (intramolecular)
(errors uncertain)

2-44

Vs-c'
(C.)

Preliminary results confirm that the O--- (H)---O distance is short and that the molecule has mirror symmetry which may, however, be only statistical.
R(0kl)

58/JGP/N/l
0-086 [one projection only]
S.

See also 53/JCS/I/l

W. Peterson and H. A. Levy, 58/J.C.P./29/948 H. M. E. Cardwell, J. D. Dunitz and L. E. Orgel, 53/JCS/3740

C4 H4

H 2CCCCH 2
1-309
(ass.)

aba

Butatriene

1-284

mmm

0-006

(R lh ) (planar)

57/OS/R/4
B. P. Stoicheff, 57 jCanad. J. Phys./35/837

C 4 H 4 Br 2
The Br- -Br
distance
is

4-Dibromobut-2-yne
free rotation of the groups

BrCH 2CCCH 2Br


found to be variable, and consistent with
bonds.

-CH 2Br
(^coa)

about the

C-C

57/ACS/E/l A. Almenningen, O. Bastiansen and F. Harshbarger, 57/ACS/11/1059

C4 H 4 C1 2
-H

C1H 2CCCCH 2C1


a
l-47 b

aba

4-Dichlorobut-2-yne

C-Cl
4

ZCCC1
0-01 6
111

l-10 4 (ass.)

0-02 8

ZCCH=^HCH
109-5
(ass.)

1-21

l-79 6

The chloromethylene groups

rotate freely

57/BCSJ/E/3 57/BCSJ/E/4 K. Kuchitsu, 57/BCSJ/30/391 and 399

C4 H4 N 2
HC" VCH
HC
N
C.S. 2/m (C 2ft )

Pyrazine

CRYST **

^CH

= C-N = (c = C-H =
C-C

1-378

ZC-C-N =

122-4
115-1
0-3)

1-334
0-003) 1-05

= = Z.C-C-H = ZN-C-H =
Z.C-N-C
(tr

1 1 1

120-3 116-9

M.S.

The hydrogen atom is displaced 0-038 from the plane through the molecule. Owing to the thermal motion of the molecule the probable error in bond lengths (excluding ' * C H) >

is

0-015 A.

R=

-083

57/AC/X/0-3

(**)

Main

Vol. p.

M 162

P. J.

Wheadey, 57/AC/10/182

C4 H4 O a
C4 H4N a
4

C4
in Dialuric acid
ai a2 *i
4
2

M
/.a *
1

105s

monohydrate
2

CRYST. *

HO

cJ

6iN

in^cf
cA
1

c*,0 '^C j IV
b
1
\ '

6s

b*
c 1

HO?1 o>C*T
II
Icl

.c'

'nh

c2

c* c*

O
I

= = = = = = = = = =

1-40
1-33

/_aW =

141
1-32
1-32

bW =

143
1-24

143
1-35

/_b*h* = /P6* = ZJbW = ^aV = Ijtc* =

120 123 118 123 122 116 125 122

^c

2a 2

/_a*c 3
/_c 3 b l

^6 2c 4
/_c*b 2

,/6 4<:i

= = = = = =

118 129 108 120 117 119

1-28

o,-on =
o"-om -

2-89 2-85

NH- 0 IV = 2*80 intermolecular NH-- on = 2-80 for H bonds between O atoms original paper

C.S.

M.S.

(CO The molecule

R(h0I)

is in the 2 :4-diketo-5 :6-dihydroxy-tautomeric form, with contributions from several resonance structures involving single charge separation. planar throughO,, ln are not coplanar with the pyrimidine ring, which was assumed to be u, out the analysis. For discussion of hydrogen bonding, see original paper. 56/AC/X/0-12 (*) 0-17 0-13, R(0kl), R(hkO) L. E. Alexander and D. T. Pitman, 56/AG/9/501

O O

C 4 H 4 N 2 S,
s-

Ethylene dithiocyanate
S-C"
a
b
c

CRYST.

= = = =

1-51

1-80
1-63

1-18

0-03
0-01

/_ab
/_bc

0-01

l_cd

= = =

110-7

994
172-3

0-9
0-7
1-3

0-02

C.S. I (Q) {trans) are rotated out of the b x ab 2 plane. The deviation from linearity in the groups is probably not significant. 58/ACS/X/0-2 (*) 0-05 [large thermal vibration limited the number of observable reflections] R. Bringeland and O. Foss, 58/ACS/12/79

The SON groups

SCN

C4 H 4 O t
J

Diketen
O
1

CRYST. *

a1
..

"/

C
c

\ C CH
6
2

a2
2

a3
b1 b2

H
C.S.
1
1 1

'/y H

b3

= = = = = =

1-32

/JH 3 =
3 3 l_b a /.a 1 * 1 l l_a a*

1-54
1-51

147
1-39
1-22

(a

Z.* * /.a 2 * 1

0-03)

(a

= = = = = =

123 141 127 142

/_a*a 3 3 l_a b*

= =

83 96

90 91
1-5)

(CO

0-

Above

(I) 58/AG/X/0-39 (*) [Refinement of data from 52/AC/X/0-10] There is no evidence of any other form being present in the structure confirmed. liquid up to 120c, i.e., other forms are not present to more than ca. 5-10%. 163 Main Vol. p. (II) 56/JACS/Q./1 (I) M. I. Kay, 58/AC/11/897 (II) A. R. Bader, H. S. Gutowsky, G. A. Williams and P. E. Yankwich, 56/JACS/78/2385

>06

C,
1

C4 H4 Q8 S2
cryst. *
111-2

C4 H 4 O a S 2
o
a*

4-Dithian

4-dioxide (a-form)

V M

a
A
c

/
\

/CH^CH

d
(a

= = = =

1-51

/aH =
/_bd
l_cd /_bc

1-82

1-80 1-48

O
is

/ca2
0-02)

= = = =

106-4
108-3

97-9
113-3
1)

C.S. I (Q) The dithian ring R(h0l) 0-10, R(hk0)

M.S. 2/m (C 2A ) within experimental error in the chair configuration with the oxygen atoms in tranx-diaxial conformation.
0-09

59/JCS/X/0-5

(*)

H. M. M. Shearer, 59/JCS/1394

[C 4

2 4
6 ]

in Lithium

ammonium
= = =

tartrate
h52
1-27
1-42

monohydrate
~aa

cryst.

V
r
\k
i/
5

N r-i-c

/H
4

bg
C
\b>
" A 1 , 4 2 , 5 , 4 A 3 , A*

ZA^ 2
, ,
, ,

A 6A 8

V)

(wow

uncertain)

Za^ 1 Z^A 2 Za 8A s Za 8A* ZVA 3 /_a 2 b 3 /.aH*, /_a*b*


,

= Hl = 123 = 118 = 110

*=
C.S. 1 (C x ) 0-09

OH
56/OS/X/0-12
A. J. J. Sprenkels, 56/Proc.

ned.

Main Vol. p. 163 Akad. Wetenschap./59I221

C4 H 4 S
HV

Thiophen

^ C
\

H'

cLH

x a2
A
c
c
1

C
CJ

/
(C 2 )

Cj-C S

/o'

= = = = =

1-352

1-455 1-718 1-085


1-073

AbW =
/_a x a 2

/J>H 2

= =

91-3
112-6
111-8

l_bW =
/_ah 2

119-2 123-5

B. Bak, D. Christensen, J. Rastrup-Andersen

56/JCP/M/9 Main Vol. p. 164 and E.Tannenbaum, 56/JCP/25/892


CRYST. **

C4 H4 S 3
CHj

4-Methyl-l : 2-dithiac7ciopent-4-ene-3-thione
a1 a2 a3
b1

Hf
6
3\
'

*US

b2 A3
c

= = = = =

1-432

(a
(o-

1-384
1-483 1-627 1-747 1-713

(o-

= = = = = =

0-024)
0-024) 0-035) 0-017) 0-017) 0-007)

/.aW =

116-0

^ Li
'

= =

(a (a
(o-

= = /_aW = Z_bH 2 = /_a)-b 2 =


Z_a a /jx 2 a*
x

123-6
120-4

128-1
119-8 112-4

2-047

/_bh

C.S.

(Cj)

cba 2 =
is

98-8 90-6
119 7
.

M.S.

R=

(Cs ), with S(A 2 , c) 0-035, Cfa 1 A 2 ) + 0-039, C(a 2 , A 3 ) 0-003, and C(a 3 ) + 0-006 A from the plane through SfA 1 ), S(c, A 3 ) and C(a\ a 2 ). The large thermal parameter of the CH 3 group is attributed to the group's being statistically displaced from the plane of the ring by about 0-1 A. The five-membered ring is partially aromatic.
approximately planar,
,

The molecule

/43a

0-13
See also

59/AC/X/0-19 58/AC/X/0-37

(**)

See also

G. A. Jeffrey and R. Shiono, 59/AC/12/447 W. L. Kehl and G. A. Jeffrey, 58/AC/11/813

C4 H 5 N

107s

C4 H 4 S g

Hexathia-adamantane

cryst.

O
C.S.

CH
C-S
S

1-84

(errors uncertain)

Position of some atoms limited


(7",,)

by symmetry
is

considerations

M.S. 43m

~ 0-12

The adamantane

structure

confirmed
E. K. Andersen and
I.

56/OS/X/O-U
Lindqvist, 56/Arkiv Aemi/9/169

C 4 H 8 C1
H
H H
_o>

l-Chlorobut-2-yne
a1
1-45 8 b

C-

C-^C-sic H
CI

a1 1-207
c
(ass.)

(ass.)

a* 1-460

d
(ass.)

1-110

1-090
/.ce

l-79 8

/_bb 10830'

a 3d
(ass.)

(ass.)

10830'

11130'

(C.)

59/JCP/M/16

V. W. Laurie and D. R. Lide,

Jr.,

59/JCP/31/939

C 4 H S C1N4
9Z

4 5-Diamino-2-chloropyrimidine
:

cryst. *

a1 a2
b1
62 43

C^ ^C^
:! 2 o
l

44 45
46
c
(0-

\b |

H 2 Hp

C
H

>Cf

= = = = = = = = = =

1-36

1-44
1-31

/^aW = _aW = l_bW =


/.4*4 3 /_b 3 b*

116
119-5

l_bW =
/_b*c
/_cb 3

1-30
1-32

1-36
1-42

1-34
1-75

= = ^4*** = ^aW = /_b*a* = /.a 2 4 8 =

118 130
112-5

= =

121 115 115

124
121-5

122-5

120

0-028)

as.
M.S.

(co Atoms of the pyrimidine ring are co-planar, with N(6 5 ) 0-059

The
R(0kl),R(W)

localisation of

hydrogen atoms suggests that the molecule

0-10

and CI 0-135 A from this plane. amine form. 56/AC/X/0-20 (*) N. E. White and C. J. B, Clews, 56/AC/9/586
is

in the

C4 H 6N
*

cycloPropyl cyanide

N
ai 41

3.x/o
/ \

H C

0/
H.
.CH"
'

= =

a2

42

= =

a 3 (ass.)

43

Vh
N
A>

ass-) (

= =

1-5131
i.

10 7

0-001

a*
c

0-002

= =
"

1-472

1-1574

1 2 z.* *

114-6

fl4 *

119 6

0-5

0-001

0-0005

58/JCP/M/5
J. P. Friend

and

B. P. Dailey, 58/JCP/29/577

108s

Q
Pyrrole
see

C 4 H,N

C4 H B N
For structural diagram,
Consistent with 1-371 a1
a2
b

C 4H 4 S,
(ass.)

with

NH in place of S
/_bb /_ba l i * /_ a a

= = =

c1 c
2

1-429
1-383
(Civ)

= =

1-075 (ass.)

1-075

= = =

108-9 108-1 107-6

/_bc l

/_ah*

= =

120-7

126-5

mm

B. Bak, D. Christensen, L.

56/JGP/M/10 Main Vol. p. 164 Hansen and J. Rastrup-Andersen, 56/JCP/24/720

C 4 H 5 NO a
a1
,

Succinimide
NH
a*
,

CRYST.
x

a3 41 b*
c 1

3\

H,C-

A' CH 2

e*

= = = = = = =

1-49

1-54
1-47

l_a a /_a 2 a 3 /.a 3 1


*:

= = = =

104 96 119 111

/.a *

l_bh 2 Z_aH x

1-24
1-26 1-26
1-27

/_ch*
2 1 Zj; *

=110

LW

= = = =

127 122 112 129

(estimated errors [not a]

bond

lengths 0-03, angles 2)

N(H)---0
C.S.
1

(intermolecular intradimer)
(C,)

2-85

(C t ) Planar with maximum deviation of 0-035 A from the mean plane, except for the hydrogen atoms of the methylene groups. In the crystal, hydrogen bonds bind the molecules into dimers and the significant asymmetry of each molecule probably results from this. 56/AC/X/0-14 (*) R. Mason, 56/AC/9/405

M.S.

*=

0-10

[C 4

]-

Tartaric acid ion in

H
3

ammonium hydrogen D-tartrate a 1 = 1-524 c = 1-07 /_b b* = 124 29' a 2 = 1-528 c 2 = 1-06 /jib* = 11228' 3 = 1-09 a 3 = 1-531 c /_b 2 a x = 1233' =1-02 (ff~0-003) l_a>a 2 = 10928'
1 l
a"

cryst. **

5/

rf

=l-00

/a 1 4 3

V
O

/1
V>'

A1

V V

Hrf 2

/^'
4

V-21.C
H

= *2 =
*
3 == 5

I-3I1

,/a 2 6 3
/_rfi fl i

1220
1-416
1-415
1-261

A
6

Y
"'

\ci **=
4

Z^
,/
a" 1

= = =

11029'

11024' 10616'
1096'

=H16'

\6 X

*3

o_ H
c
3

*-

= 124 50' = 11658' /_a 3 b* = 11812' /_a 3 a 2 = 10853' /.a 4* = 11128' ^a 3 4 = 11259' 8 Z.a 2 = 11040' ^a 2 = 10854' /.</* = 10319' 2* 3 = 9914'
/_ bH /_b 6 a 3
s 2
rf

1-263

^ ^

3* 4

=11424'

0(H)--0
0(H)---0 0(H)---0
C.S.
1

= = =

1 Z.C * 1

11210'

2-55

2-74 2-80 5

intermolecular

(C x )

M.S.

Bonds a x a 2a 3 are coplanar and so

also are

005 s

bonds a x b x b% 3 and a 4 6 5 4 6 58/AC/X/0-41 (**) Main Vol. p. 163 A. J. van Bommel and J. M. Bijvoet, 58/AC/11/61

[C 4 H,CrN 8 S 4 ]-

C4
Buta-1
a 1-337
:

M
b
c

109s

C4 H

3-diene
/_ab
/_ac 1-483
is

0005

0-01

1-08
trans.

0-01

122-4
(I)

119-8

V
H

/
/
c

The molecule
2/m (C)

planar and

58/ACS/E/2

(I)

(II)

H 164 Main Vol. p. (II) 59/OS/R/3 58/ACS/12/1221 Tnetteberg, M. and Bastiansen Almenningen, O. A. B. P. Stoicheff, " Advances in Spectroscopy," Ed. H. W. Thompson, Interscience Publishers, N.Y., 1959, page 148

Consistent with 1-480 1-339 The C 4 skeleton was assumed planar

123

C 4 H A value

But-2-yne (dimethylacetylene)

of the moment of inertia shows that one of the bonds in this molecule is significantly longer than 165). the corresponding bond in methylacetylene {set 50/JCP/M/8, Main Vol. p. 165 57/OS/R/2 Main Vol. p.

J.

H. Callomon and B.

P. Stoicheff, bljCanad. J. PA^./35/373

C t H,

_?_C

H>
a>

cjcloButene

1-33

0-04

a2

1-54

0-01

Z."

^=

94-0

0-8

56/JACS/E/3

mm C 2v)
(

ass -)

E. Goldish,

K. Hedberg and V. Schomaker, 56/JAGS/78/2714

C 4 H,
H

Methylallene
a1

i/
H

a2 42

= =

fl

b1

A3

= = = =

1-48
1-33

l_bW =

1-09 (ass.)
i-07

= /_aW = b*b z =
/.a 1 * 2

107 120 123 120

If

\b H

57/JCP/M/20
D. R. Lide and D. E. Mann, 57/JCP/27/874

[C 4

CrN 6 S 4 ]-

in

Reineckate complex ion, [Cr(NCS) 4 (NH 3 ) 2 ] (*) (i) Reinecke's salt, NH 4 R,H 2 (ii) choline reineckate, C 5 H 13 N(OH)R (*) (iii) pyridinium reineckate, C 5 H 5 NHR (*) NH
,

CRYST.

(i)

(ii)

(iii)

Errors
(i)
(ii)

:cr-

b
c

.N*

b*N,
H,N

d
l_bc

= = = = =

2-15
1-97

2-12
1-94
1-27

2-11
1-95 1-15 1-76

a
ff

0-03 0-03
0-03

not stated, but

1-14
1-80

1-64

(iii)

180

155-5

180

> a >

not stated, but

C.S.

(i) 4/mmm (D 4ft ); M.S. (i)4/mmm (D ih );

(ii) (ii)

2/m (C 2ft ); 2/m (C 2h );


(ii)

(iii) (iii)

I (Q)
(iii)

(i)

0-116 (M0), 0-19 (AW);

approx. 4/mmm (D ih ) 0-112 (hkO), 0-135 (0W), 0-17 (MI);


(iii)

0-107 (hOl), 0-112 (M0)

(i), (ii)
(iii)

and (ii) 57/BCSJ/X/0-1 (*) 165 57/OS/X/0-22 (*) Main Vol. p. Y. Takeuchi and Y. Saito, 57/BCSJ/29/319 Y. Takeuchi and R. Pepinsky, 57/Z- AW.rf./109/29
(i)

M
[C 4

110s

C4
2
6

[C 4

H CuN
6

p-

H CuN
g

in Potassium bisbiuretcuprate(n) tetrahydrate, C 4 6 CuK 2 N 8 4 ,4H 2

CRYST. **

^C

N**
;

^"N

C' X

= = c = d =
a
b

1-93 1-33

"I

/.a 1 *!

= ^

fl

2*2

131

( ff

1-6)

1-40 1-26

(a

0-01)

N
C.S. T (Q)

M.S. 2/m (C 2(l ) Octahedral co-ordination of copper is achieved by packing: the nitrogen atoms of neighbouring molecules are 3-33 A above and below the plane of the molecule. Water molecules are hydrogen-bonded to oxygens and nitrogens. ' 079

NH

59/OS/X/0-2

(**)

H. C. Freeman, J. E. W. L. Smith and J. C. Taylor,

59/JVatare/184/707

C 4 H 6 CuK 2 Ng

,4H 2

Potassium bisbiuretcuprate(n) tetrahydrate


See

[C 4

H CuN
6

]*-

[C4

H N0
8

Aspartate ion in zinc aspartate trihydrate


a1

CRYST. *

NH,
C-

a* a3

HO

b1

CH

V
chT

b*
b3 bi
c

"V

iX

= = = = = = = =

1-54
1-58
1-45

Zn-O(P) Zn-0( 4 )

= =

2-19
2-08

1-24
1-27
1-32

1-25 1-49

For the lengths of various hydrogen bonds see original paper.


C.S.
R(hkl)

z*^ 1 = l_bw = l_ah = /.a * 2 = lea* = l_a a 3 = 3 3 = l_a b 3 4 = Z 6 l 3 = l_b b


1 2

Z* 1 * 2 =

124 116 117 106 112 112 116 124 114 122

(C 1 )
0-12
absolute configuration of the salt is established. The co-ordination around the zinc ion octahedral, each Zn being chelated to two aspartate ions. Each ion is co-ordinated through the atom and through one atom (b 1 ), and indirectly also, via a water molecule, through another atom (b 3 ). The atoms joined by bonds b\ a\ a\ a 3, b 3, and the carboxyl hydrogen atom, form a seven-membered ring with O(H) distance of 2-93 A. This is similar to the cyclic structure proposed for asparagine (52/OS/Z/l) though the structure reported for
is

The

asparagine monohydrate (55/OS/X/0-17)

is

probably incorrect.

57/AC/X/0-12

(*)

T. Doyne, R. Pepinsky and T. Watanabe, 57/AC/10/438 F. C. Steward and J. F. Thompson, 52/Nature/169/739 Y. Saito, O. Cano-Corona and R. Pepinsky, 55/Science/121/435

C 4 H 6 Os
C4 H 6 N a
2

Ci

M
/_ab

Ills

Diketopiperazine
a
b (1
c 2

cryst. **

H HH j d'^V_cL N \c* 4/ Q JSL C c-3-o \ / /b cA c


/
c'

( CT

= = = = = = = = =

1-239

1-499

1449
1-325
' 007
)

Z <^

2
2

Ibc^
-C x c %
(o-

= = = = = =

118-5
122-6

118 9 115-1
"

1260
0-3)

d1
rf

0-93 0-95

= = = ^ = ^e Z 2* = ^W = /_cW =
/_bd x

/.V*

104 108
109 111

rflrf2

123 107 113

|\

HH

N(H)---0

2-853 (intermolecular)

0-86
0-1)

(a
C.S. I (Q)

The

coplanar but a slight twist between the two groups in each up to 0-01 A from the mean molecular plane, b and c 1 are significantly shorter than normal single-bond values. c*-c*e are coplanar. Refinement, using new data, of structure determined by Corey, 38/JACS/X/0-1.

x % c c a

group

is

almost

strictly

half of the molecule results in significant deviation of

R=

0-07

59/AC/X/0-36 (**) 55/OS/X/0-16 Main Vol. p. 165 R. Degeilh and R. E. Marsh, 59/AC/12/1007
See also

C4 H 6 O a
H,C

a-Methylacrylic acid

C-H

(methyl)
1-44 1-36
1-52 1-22

1-10 (ass.)

V c-^c
y
H "^ C
\c>

a1 a2 a3
b1 62
c

y OH

= = = = =

1-43

0-03 0-02 0-02 0-02 0-03

l_aW =

= l_aW = l_bW = /_ch 2 =


/_a 3 al
to

120 120 120 125 120

2
3 3 5

(ass.)

=1-08

(ass.)

All atoms other than the methyl hydrogens

were assumed

be coplanar.

The

bond-angles

of the methyl group were assumed to be tetrahedral.


cis-

No

distinction could

and

fra/u-isomers.

be made between 59/BCSJ/E/4 T. Ukaji, 59/BCSJ/32/1270

C^HgOjj

Methyl acrylate
H
(

'/

fl

C-S-C 2 \fc y
H75C
\f.

a2

= =

1-44 (ass.) 1-36 (ass.)

b1
b2 b3

= = =

1-22 (ass.)

1-08 (ass.)

1-36 1-46

0-02

0-02
(ass.)

\>cH, i
n

^ albl = ^ ala =
*

L<**c

120

IbH* =

125

(ass.)

/_b*b 3

115

The

molecule, apart from the methyl group, is assumed to be planar. values of parameters listed above are taken from acrylic acid (see C 3 4

The
2 ).

" assumed "

group
cis-

The methyl assumed tetrahedral, with C-H =1-10. No distinction could be made between and fra/u-isomers. Angle between plane b 2 b 3 and plane a x a 2 = 25 5 59/BCSJ/E/5 T. Ukaji, 59/BCSJ/32/1275
is

2s
2

C,
Sa
1

C4 H6

S,

C4 H 6

2-Dithiolan-4-carboxylic acid 1
a1 a*

CRYST. *

a3
b1 6s
c1

= = = = = = = =

O(H)

0-02 0-03 1-55 0-03 1-31 0-03 1-26 0-03 1-85 0-02 1-83 0-02 2-10 0-01 O = 2-61
148
1-55

^aW =
= l_a*a l = Za 3* = U>W = /_aH^ = ^ah 1 = x = l_c d = /_dc* l_c*a* =
/jPa*
1

2 1 2 2 2 2 1 96-6 0-6 92-6 0-7


114 108 113 118 121 121 111
104

as.

(Cj)
1
:

The
are

2-dithiolan ring

is

not planar.

l_cH-dc*
26,

26-6

R =

Z.dc 1-c 1 a 1 carboxyl group 0-11

=
is

20,

^a^-aW =

l^aW-ah 2

1.

Other dihedral angles


Z.a*c*-c'd

54,

49.

The

planar.

58/ACS/X/0-8 (*) O. Foss and O. Tjomsland, 58/ACS/12/1810

C4 H g

Succinic acid (/}-form)

cryst. **

HO

ai

C C

h'y n*

a2
1
ft

^r-aLr'
H,

bi

OH

= 0-013) = 0-019) = 0-011) = 1>322 (* = -012 0(H)---0 = 2-663


1-485
(or

/jta*

= =

1135'

(a

=1-533 =1-252

(a
(o-

/_aW = /_aH*=

12425' 11252'

(a (a
(a

1 2 122 41' Z-* * (intermolecular)

= = = =

48') 43')

42') 42')

R=

C.S. T (Q) The angle between the carbon plane and the plane of the carboxyl group is 1 1 "2 T. Bond a* is not significantly shorter than the C-C single bond length found in diamond. a 1 is not significantly shorter than distances measured in aliphatic carboxylic acids with atoms in sp 2 and sp 3 hybridization. 0-12 59/PRS/X/0-2 (**) Main Vol. p.
J.
J.

S.

Broadley, D.

W.

J.

166 Cruickshank, J. D. Morrison,


Shearer, 59/PRS/A251/441

M. Robertson and H. M. M.

C4 H 8

tram-But-2-ene
/

CH 3
Results consistent with a 1-520
b

HC CH
a,

"/

1-339

/_ab 123

H3 C

The C 4

skeleton was assumed planar, of the methyl groups.


B. P. Stoicheff, "

and values were assumed

for the structural parameters

59/OS/R/3 Main Vol. p. 168 Advances in Spectroscopy," Ed. E. W. Thompson, Interscience Publishers, N.Y., 1959, page 148.

C4 H gN2 Q 2
C4 H 8 I4 S 2
Iodine-1
:

C* 4-dithian addition complex


S
s

M
2-77

113s

cryst.

I_

...

/
S

C-Cs
H2

_..j

\-

_J
H2

= =
I 1

^S I-I =
/.S---S-I
(errors uncertain)

2-77

176 130

C.S. T (Ct )

diselenane

bonds probably in equatorial positions (Hassel, priv. com.) in contrast to the isomorphous compound where the Se-I bond is axial. Preliminary results only. Three-

dimensional refinement in progress.


J.

59/AC/X/0-28 D. McCullough, G. Y. Chao and D. E. Zuccaro, 59/AC/12/815


cryst.
176 90

C4 H 8 I 4 Se 2

Iodine-1
see

4-diselenan addition complex

For structural diagram

C 4H gI 4S 2

Se I =
I-I

2-81

2-83

/SeI-I = ZSeSe-I =
(errors uncertain)

C.S. I (Ct )

[See C 4 I bond probably axial. Se gI 4 S 2] 59/AC/X/0-28 Preliminary results only. Three-dimensional analysis in progress. 59/ AC/12/8 15 Zuccaro, McCullough, Y. Chao and D. E. D. G. J.

C4 H g N 2
o
\b

cpdoPropanecarbohydrazide
a
1

cryst. **
2-94
3-26 3-16

a2

NH
c

a3

H2
H2

C^ 7 oV^SC
C*^
M

i/

a*
* c

N
H

d
(a

= = = = = = =

1-49
1-48
1-52

N(H)0 = N(H) O = N(H) N =

= /a /.aW = la %* x =
1* 2

62 60 59

1-48
1-21

1-33
1-43

0-015)

= H8 L^b = 122 L^c = 114 = 125 Lbc = 121 /_cd


s 4 Z<*

C.S.

M.S.

(CJ The group ring. The

is planar and is approximately perpendicular to the plane of the cyclopropane terminal atom (d) is 0-08 A from the plane a*bc. a 4 is significantly shorter than the normal single bond value and this is interpreted as being due to conjugation with the cyclopropane ring, although this suggestion is not supported by the dimensions found for the cyclopropane ring.

a l bc

R=

0-13 (non-observed reflections excluded)

58/AC/X/0-14 (**) D. B. Chesnut and R. E. Marsh, 58/AC/11/413

C4 H 8 N 2 O a
H
H h

Succinamide
a1

CRYST. **

\P
d

? \b
/\ d

a2
b
c
1

O
N(H)---0

H H

a"

e1

= =
ct (

rf

= = = = = =

1-501

1-512

/ya = l_aH =
2

113-9

1-238
1-333
1-0

/_ah
/_bc
/jse 1

= =
(ct

122-4 115-6 122-0


l_ce*

120

0-9

0-2)

(intermolecular)

2-94

0-002 for a 1 ,

b,

c;

0-003 for a 2 )

C.S. I (Q) (preferred), 2 (C 2 ), 1 (C 1 ) M.S. Molecule planar, symmetry 2/m (C 2h ), except for hydrogens
R(hkl)

of-CH 2

group

0-09 (unobserved and

some very strong

reflections omitted)

56/AC/X/0-16

(**)

D. R. Davies and R. A. Pasternak, 56/AC/9/334

114s

C4

C 4 H g N g NiS t
cryst.

C 4 H 8 N 6 NiS 4
s

Bisthioureanickel dithiocyanate

C NH iN^Z/i'* N'H 2 C (N'n


1

2-57

/.a^ 3
l l_a b

cL< S

t'^c^ 02 S*
N
/

H lN

-% H N c
2

= = b = c = / =
"
rf

2-51
1-99 1-16 1-60
1-77
1-31

= laH = = Z_bc = /ef LPS* = /_ah = = /_a 3 e

laW =

96 84 98 89
161 119 122 116 107

(errorir uncertain)

R=

G.S. I (Q) (preferred) or 1 (C t ) Octahedral co-ordination round Ni; infinite chains of Ni atoms bridged 0-17

by

pairs of sulphur atoms.

57/OS/X/0-10
chim. /a/./87/1209

M.

Nardelli, A. Braibanti

and G. Fava, 57/Gazz.

C4 H 9 F
C-H
(CH 3) 3CF

tert.-Butyl fluoride

G-C

C-F

^HCH

0-02

/CCC
1

1-090 (ass.) 1-516 0005 Skeletal symmetry: 3m (C ) 3

1-43

107-9

112-7

0-6

58/JCP/M/7 Main Vol. p. 172 D. R. Lide and D. E. Mann, 58/JCP/29/914

[C 4

H NO
9

s S]

(+ )-S-Methyl-L-cysteine S-oxide

[zwitterion]

cryst.

O- y

'

NHi

\d
H,C

\c / c
* ^ H H

\ \c^
1

2-6

y
(<mw
uncertain)

2-9

C.S.

(C,)

R=

absolute configuration of the molecule is as shown. The main chain is twisted to make c nearly coplanar and likewise bonds c and e. Rotation has occurred around d to bring closer to N. The absolute configuration at the asymmetric S atom is established. 0-26 [Preliminary report] 56/OS/X/0-14

The

bonds b and

R. Hine and D. Rogers, 56/Chem. and /W./47/1428

C 4 H 10 Cl 2 CuNO4
C 4 H 10
(CH 3) 3 CH

C,
isoButane

M
ZCCC
109-9

115s

G-H
1-090
(ass.)

C-C
1-540

,/HCH
108-5
(ass.)

These values are in the middle of the range given, but the observations are consistent with a
variety of lengths

and

angles.

3m (C 3 )

58/JCP/M/7

Main

Vol. p.

174

D. R. Lide and D. E. Mann, 58/JGP/29/914

C 4 H 10
G-H
1-100
2

n-Butane
C-C

,/CCH

ZCCC

0-003
1

1-539
2

0-003

11022'

15'

1129'

9'

< A/ c-c> < A' c-h>* 0-003 0-083 0-004 0-052, Gauche and trans-homers are present in the vapour at room temperature, the proportion of trans-isomer being 60-65 %. The mean azimuthal angle for the gauche form is 67-5 1 1.

There

is

hindered rotation in the trans-form.


(I) (I)

59/BCSJ/E/2

K. Kuchitsu, 59/BCSJ/32/748

G-H
1-108

C-C

,/CCH

Z.CCC

0-004

1-533

0-003

110-5

0-5

112-4

0-3

Gauche

and

frara-isomers are present in the

vapour

at 14 c, the proportion of fra/tr-isomer

being (60

15)%.

The mean azimuthal

trans-form undergoes oscillation 5. planarity being 13

angle of the gauche form is 63 8. The about the planar configuration, the R.M.S. deviation from
(trans)

Skeletal

symmetry 2 (C g )

(gauche);

2/m (C zK )

(II)

Main Vol. p. 173 (II) 59/JACS/E/2 R. A. Bonham and L. S. Bartell, 59/JACS/81/3491

C4 H

CdCljjN g O a

Bisacetamidecadmium(n) chloride
Cd-Cl

cryst.

2-58, 2-66

(errors uncertain)

R(0kl)

C.S. I (C{ ) 0-079, R(h0l)

0-154
Distorted octahedral co-ordination round

57/OS/X/0-1
L. Cavalca,

M.

atom. Nardelli and L. Coghi, bljNuovo Cim./X-6/278

Cd

C 4 H 10 Cl 2 CuN 8 O 4

Bisbiuretcopper(n) chloride
See

[C 4

H 10CuN O 4
6

2+
]

116s

C4
trani-Dichlorodimethylaminoethyleneplatinum(n)
a
1

C 4 H 10 Cl 2 NPt
cryst. *

C 4 H 10 Cl 2 NPt
H2
f

a2
C

CH3

= = = = = = =

2-33

d
e

2-30
0-04)

= 209 =2-21
=
0-15)

(a

/.^b /_aH l_aH


(*

= = =
-

89-5

89-5 92-5

Pt
-t-;-'

ol

>a

NcH
3

2-02
0-19)
1-58

C"'

(a
c
(or

(a

/ = =

147
0-18)

5 )
114-4 104-5
12)

H2
0-22)

bc
^/c 1

= ^ = =
(o-

C.S.

(C.)

chlorine atoms, the nitrogen atom, and the mid-point of the carbon-carbon bond of the ethylene molecule are in square planar co-ordination round the platinum atom. The carbon-carbon bond is perpendicular to this plane; so too is the plane cW. R(h0l) 0-136, R(hk0) 0-080 60/AC/X/0-3 (*)

The two

P.

R. H. Alderman, P. G. Owston and J. M. Rowe, 60/AC/13/149

[C 4

H 10 CuN O
8

+
ci

in Bisbiuretcopper(n) chloride,

cryst.

C 4 H 10 C1 2 CuNO 4
~
!

-- HN r c
H2

H2 N X

^mh
c

N^

C"0 >c~ ^0C


I I
I

^NH--

Cu-

h92
.

V NHj

(errors uncertain)

r;

Gl

- 30

CI

C.S.

{C x ), possibly T (Q) M.S. approx. 2/m (C 2ft ) Octahedral co-ordination of copper, with four oxygens in the molecule and two chlorines from neighbouring molecules.
1

59/OS/X/0-2

H. C. Freeman, J. E. W. L. Smith and J. C. Taylor,

59/JVatore/184/707

C 4 H 10 Fe 2 N4 O 4 S 2
LiCH 3 H 2 C-^

Roi

n's
a *
c

red

eithyl

ester

CRYST. **

= = =

2-26 2
2-27 7
l-66 8

(a
(o(o(o(o-

VV
x.

</=
e

l-67 4
1-161

= = = = =

0-004)
0-004) 0-014) 0-015) 0-020)

/=
g
h
i

1-181

(o-

= = =

2-720
1-83 9 l-50 3

(a
(o-

(a

= = = =

0-022)

0-003)

0-017)
0-021)

\
H3C

^ N r
^

106-0

(or

CH

led

/_ce fl li2

Z^i
C.S. I (Q)

= 117-4 = IJf = = 740 = 111-7

(o-

167-5

(a

= = =
=

0-1)

0-2)
3-5)

la

0-8)

The

central (Fe 2 S 2 ) ring is planar; there and pyramidal co-ordination round S.

is

distorted tetrahedral co-ordination

round Fe

R =

0-129 (three-dimensional data)

58/AC/X/0-21 (**) 58/AC/X/0-46 J. T. Thomas, J. H. Robertson and E. G. Cox, 58/AC/11/599 G. Johansson and W. N. Lipscomb, 58/AC/11/594
See also

C 4 H 12 C1J 2 N 2

C4
mwoErythritol

117s
'

C 4 H 10 O 4
HO
HO

CRYST.

y>Sv<H/ C
Hz

Hi

OH

a1

O
I

OH

= a* = *! = 62 =
OHOH-

I)

(II)

(I)

(II)

1-54
1-55 1-46 1-47

1-52

1-54
1-41

1-43

Lc1^* Lc 26* Ll L*!!&!

W
i

= = = =

110 110 113 108


2-68
2-72

l\\z
111 113 107

O= O=

2-66
2-77

OH- O = OH- o =

2-69 (4J
2-75 , (4)

(I)

C.S. T (C4 ) R(hkO) 0-16(5),

(II)

R(hkO)

= =

o R(M)
(A0/)

0-14,

= =

0-13 0-17

(H (H

contributions excluded) contributions included)


(II)
(I)

59/PRS/X/0-1

59/BCSJ/X/0-6 (*) 61/OS/X/0-1 (*) See also 58/AC/X/0-32


:

(I)

(II)

A. Shimada, 59/BCSJ/32/325 A. Bekoe and H. M. Powell, 59/PRS/A250/301 A. Bekoe and J. Rollett: Personal communication, 1961

C 4 H 12 C1 4 I 2 N 2
ci

Piperazinium bisdichloroiodide

CRYST. *

\
I

\
CI

\
H
/
CI
\

^C -N
H,
\

;
c

= }
=
3-23

<
(0-

H,

1c
CI

CI

= =

- oi2

,/aA
>

180

0-06)

H
V,

H
C.S. I (Q)

^C
Hj

H l--C^

,.C N

\
CI

Addition complex: continuous -HNH---C1---HNH-- chains. molecule is linear but unsymmetrical. Suggested to be

The

IC1 2

N+
CI

CI

CI

-CI
58/ACS/X/0-3
C.
(*)

R=

0-12

Structure dominated

by

atom

Romming, 58/ACS/12/668

118s

C*
4 Si

C 4 H 12 Q 4 Si

C 4 H 12

Tetramethyl orthosilicate
57/BCSJ/E/l supersedes 50/JGP/E/6

Main

Vol. p.

M 176
M.
Yokoi, 57/BCSJ/3O/100

C 4 H 12 Pb
C-H
?3m

Tetramethyl-lead
C-Pb
2-303

Pb(CH s ) 4
Pb---H

1-09 (ass.)

ZHCPb
0-05
used.

0-010

2-79

109

r d)

The Born approximation was not


C.

Wong and

58/JCP/E/2 Main Vol. p. 176 V. Schomaker, 58/JCP/28/1007

C 4 H 12 S 2 Si 2

TetramethylcKc7odisilthiane(C 2
57/BCSJ/E/l supersedes 55/JACS/E/4

SSi) 2

Main

Vol. p.

M 176
M.
Yokoi, 57/BCSJ/30/100

C 4 H 14 CuK 2 N 6 O g

Potassium bisbiuretcuprate(n) tetrahydrate


See

[C 4

H CuN
6

26 4]

[C 4

H 16 Br CoN

2 4 lBr,HBr,2H 2 CRYST irans-Dibromobisethylenediaminecobalt(m) bromide hydrobromide dihydrate

Br

h,-^nL
Ha

C^ N ^
H2

,H 2 6,N-~l H2_
,

a d '
b
c

c-

s..

b1 Br

5H 2 N--f cI

H2

= = = =

2-44
2-01
1-52

/_W =
/_bc

86-5
108-8

/_ed

= =

109

1-55

(errors uncertain)

C.S. T (Q) The co-ordination round the cobalt groups have the gauche configuration. R(h0l) 0-133, R(hk0) 0-130

atom

is

distorted octahedral,

and the ethylenediamine


59/BCSJ/X/0-1 and H. Kuroya, 59/BCSJ/32/263

S.

Ooi, Y.

Komiyama, Y.

Saito

[C4

H 16 Cl CoN
2

]+ in irans-Dichlorobisethylenediaminecobalt(in)

cryst.

chloride
c
1

?<
2,[Jr

O-Co

= CI

c*

d
b1 b2

= c = N

= = = = = =

2-01
1-98

l_ab x /_ab*

2-22
1-47 1-48

/_bh x
/_ b c /_c l c 2
2 2

1-54

l_cH
/_c 2 d
(erroct uncertain)

= = = = = = =

110 111 106 104

90 90 90

C.S. I (Q)

^ =

M.S. 2/m (C 2h )

0-2

59/OS/X/0-18 Main Vol. p. 177 K. A. Becker, G. Grosse and K. L. Plieth, 59/. Krisi.jll2/375

CB H4

M
Dichlorotetrakisthioureanickel
-NH,
CI

119s

C 4 H 16 Cl 2 N 8 NiS 4

CRYST. *

N H 2 IN
\

C-NH 2
:ni;
S \

Ni-S Ni-Cl

t -NH 2
NH 2

HjN-C
NH 2
C.S. 4 (S t ) 0-19

CI

= = S-G = C-N = (a =

2-45 2-40
1-64
1-43

ZNiSC /.NGN

122 133

0-05)

M.S. 4 (SJ

M.

Nardelli, L. Cavalca

56/OS/X/0-19 (*) and A. Braibanti, ttjGazz. Chim. ItaL/86/942

C 4 H 16 Cl 3 CoN4

(ram-Dichlorobisethylenediaminecobalt(in) chloride
See

[C 4

H 16 Cl 2CoN

]+

C 5 Fe0 5

Iron pentacarbonyl
(I)

Symmetry: Evidence favours 4m (C 4l) ) Unambiguously 52m (Z> 3/1 )


(I)

58/OS/I/l

(II)

179 59/JCP/R/l Main Vol. p. M. F. O'Dwyer, 58/J. Mol. %c/./2/144 H. Stammreich, O. Sala and Y. Tavares, 59/JCP/30/856
(II)

C 8 H 4N 2

4-Nitropyridine N-oxide
1-33

CRYST. *
120-1 120-4 119-1 122-9 115-4 122-1
120-9

1-26 1-19 1-19

HiH
O

1-42
2 ,3

V
C-tC
H

1-42

C-

-N

A*

1-34
b1

b*
b3

= = =

1-38 1-38
1-47

(a

~ 0-012)

= = ^aW = 2 /. A * = IbW = Z6V =


l_a*a 3 3 l_a a^
1

IjxW =

l_bW =
/_a 2 b 3

123-7

= 120-8 /_a 3 b 3 = 118-8 Ibh* = 115-4 /_b 3c 3 = 117-5 /_c 2c 3 = 127-1 (a. - 1-2)

C.S.
R{hOl),

The

(Cs ) ass., or 1 (C x ) M.S. mm (C 2e ) Planar molecule assumed pyridine ring is in the quinonoid form, Compare the azo-derivative C 10 8

HNO
4

/?(MO~0-11

56/AC/X/0-24

(*)

E. L. Eichhorn, 56/AC/9/787

Thiophen-2-carboxylic acid
a1

CRYST.

H
a'/

c-^c

H
\o'

a2
a3

a4
bJs
\b<

HC

r^a*

OH

b1

b*
c1

O
CS.
R(h0l)
1

= = = = = = = =

1-25

1-39
1-35
1-41

1-30
1-25

1-74
1-72

= /_a*a 3 = Za 3a* = l_aV = 3 = l_a c Z.^ 2 = /_ah* = /_aW = /_aW = l_bH* =


^laia 2
x

107 118 133 120 107

88
118 118 121 121

(C x )

M.S. planar

(C).

Molecules form centrosymmetrical dimers with

I)

separation of 2-62

A
(*)

0-13, R(0kl)

0-16

58/OS/X/0-8

M.

Nardelli, G.

Fava and L. Armellini,

58/Ricerca sci./28j383

120s

Q
Pyridine-iodine monochloride,
1
:

C 5 H 5 C1IN
1

C g H 5 ClIN

addition

cryst.

compound
6
T 1

CI

a
b

= =

2-51
2-2 6

lab

180

{errors uncertain)

R=

C.S. 1 (CJ 0-13 (governed

by heavy atom)

56/ACS/X/0-3 59/ACS/X/0-5 O. Hassel and C. R0mming, 56/ACS/10/696 K. O. Stremme, 59/ACS/13/268

C6 HBN
H
'

Pyridine
c3
3

a1

H-i.

>* X.

~9

H c"

2
6
c
1 2

o'l

H 5iC

c^ H
i^N'V

cS

= = = = = =

1-3945 1>3944
1-3402

1-0843 1-0805

^O 773

0-001 0-001 0-001


0-001

/.a^a 2

11832'

0-001
0- 01

= = /M = LcW =
/_bb l_ba x

Z* 2* 2 =

H820'
11650'
12353' 11553'
121 18'

mm

(C 2 )
B. Bak, L.

58/OS/M/7 supersedes 54/JCP/M/22 Main Vol. p. 179 Hansen-Nygaard and J. Rastrup-Andersen, 58/J. Mol. Spect.12/361

C 5 H 6 NNiO

cpdoPentadienylnickel(i) nitrosyl

Ni
J

C-H
1-08 (ass.)

C-C
1-40 (ass.)
is

C-Ni
2-107

Ni-N

0-001

1-676

0-02

N
I

The

ring

assumed planar, and

N-O

varied 1-10

0-03

O
5m (C 5 )
established

58/OS/M/3
A. P. Cox, L. F.

Thomas and J.

Sheridan, 58/.Mztar</181/1157

C 5 H 5 T1
The
cye/opentadienyl ring
is

cyc/oPentadienylthallium(i)
shown
to

have

C 5
is

symmetry, with the axis passing through


to

the metal atom.


If the ring
is

assumed

to

be planar, and

C-H

assumed

be

1-08, then:

C-C
5m (C sv )

1-43

0-02

C-Tl
K. Tyler, A.
P.

2-705

0-005

59/OS/M/l
J.

Cox and J.

Sheridan, 59/jVatare/183/l 182

C 5 H 8 C1 4
C(CH 2C1) 4

s-Tetrachloroneopentane
See also 47/JCS/E/l A. D. Booth and F. J. Llewellyn, 47/JCS/837

C 5 H g I4
C (CH 2I) 4

s-Tetraiodoneopentane
See also 47/JCS/E/ A. D. Booth and F. J. Llewellyn, 47/JCS/837

C 6 H 8 Q, C 5 H 8N4 S
H
3

C,

M
quoted]

121s

C. i 3 4^ g
i'|

5-Diamino-4-mercapto-6-methylpyrimidine fll = 1*28 A 1 = 141 b nh 2 a 2 = 1-39 A 2 = 1-38 ^*C^ ^C^"


2
:
i

cryst.
[Bond angles not

H 2N

^
|c

|<r

a3

1-29

A3
c

= =

1-53
1-71

"*
<z

1-47
1-33
(errors uncertain)

SH
C.S.
1

(Cj)

R=

0-10

The molecule does not deviate significantly from planarity. The amino Nona 6 is hydrogen bonded to a S atom and to the a 4 a LN atom in other molecules. [The accuracy of this determination was limited by large anisotropic and asymmetric thermal
,

vibrations]

58/AC/X/0-44
E. N. Maslen, D. E. Jukes

and C.J.

B. Clews, 58/AC/11/115

C8 H 8

2 -Methyl-cis-but-2-enoic acid (angeli c acid)


a1

CRYST.

<^

V/
/o

CH

'

a2 a3

0H

a4
bi

= = = = =

1-6
1-2

/.aV =
/.flia 3

14
1-5

b2

l_a*a 3 Za 2a*
!. 3

/.aH 1
,/a 1 * 2 /.A 1 * 2
(rro uncertain)

CH,
C.S.
1

= = = = = =

112 113 134 127 132 112 107

(C x )

59/JCS/X/0-2

The
R(0kl)

analysis confirms that angelic acid

is

the w-isomer.

0-27, R(h0l)

0-14, R(hk0)

0-25 [unusually large thermal vibrations of atoms reduce the

number

of observable terms]

A. L. Porte and J.

M.

Robertson, 59/JCS/825

C6 H 8

2-Methyl-rraro-but-2-enoic acid (tiglic acid)


a1

cryst.
==
== == == == ==

M3

~CH
<A
H3C
a
1

a2

OH

CA

a4
A1 A2

= = = = = =

1-44
1-32

/.aW

1204
116-3 123-4 126-1 117-6 121-2 121-1

/ya 3
^a 2a 3 Z.aW
l^aH 1 /_aH*

1-50 1-50
1-31

1-24

^A J A 2
0(H)---0

==

2-64

Intermolecular)

C.S.

(Cj)

M.S.
R(h0l)

The

analysis confirms that tiglic acid

is

the Jranj-isomer.

The molecule
by
0-1

is

planar except for the

hydrogen atoms and the methyl group

(a 4 )

which

is

displaced

A from the mean plane.


59/JCS/X/0-1
(*)

0-11, R(0kl)

0-13, R(hk0)

0-15

A. L. Porte and J.

M.

Robertson, 59/JCS/817

C6 H 8 O a
H C
3 3 \ \

Methyl a-methacrylate
1
a3

1-52

0-02

/_a 3 a>

129

ca

o>

6>

7>V

V X o^.ch
3

a 3 was assumed to be in the plane ala 2 The a-methyl group was assumed tetrahedral, with C-H = 1-10. All other parameters were assumed to have the same values as in methyl
.
:

acrylate

(see

C 4H 6

2 ).

59/BCSJ/E/5
T. Ukaji, 59/BCSJ/32/1275

122s
ten. -Butyl

c6
cyanide (pivalonitrile)

C 5 H9N

CS H 9 N
H3 C

H3

C^C C ~ N
\
6
c

H 3C
Consistent with

G-H
1-093 1-110
1-093 (ass.)
(ass.)

a 1-540 1-540

b
(ass.)

1-46

0-01

ZHCG
109-5 109-5 109-5
(ass.) (ass.)

/_ab 109-5
109-5
(II)

(ass.)

(I)

57/OS/M/4
(ass.)

1-460
(ass.)

1-158 1-149

57/JCP/M/9
(ass.)

1-540
1-54

1-470
1-46

(ass.)

109-5 109-5

3m (C 3V )

0-01
3m (C iv )
(I)

0-02

1-160

0-007

(Ill)

58/OS/M/l
1-5

Skeletal

symmetry:

(IV) 59/JACS/E/3

Zeil and J. F. Pfrommer, 57/. Elektrochem./61/938 T. Sparstad and E. Amble, 57/JGP/27/317 (III) B. Bak, N. H. Nygaard and J. Rastrup-Andersen, 58/J. Mol. %rf./2/54 (IV) R. L. Livingston and C. N. R. Rao, 59/JACS/81/3584
(II)

W.

HN
9

tert-Butyl isocyanide

H3C
3

V C C-2-N/
b
c

H C

C-H
(i)
(ii)

Z.HGG
109-5
111-5
(ass.)
(ass.)

l_ab
109-5
(ass.)

1-093 1-093

(ass.) (ass.)

1-540 1-540

(ass.)

1-417 1-423

1-166 1-184

(ass.)

3m (C 3V )
B. Bak, L.

1080 (ass.) 58/OS/M/l


Spect./2/54:

Hansen-Nygaard and J. Rastrup-Andersen, 58/J. Mol.

C s H 10 N 2 O

in Glycyl-L-alanine hydrochloride
a
1

CRYST.

a2 a3
ft

CH3

K1

H
NH,

42

b3

c1

c*
c3

= = = = = = = = =

1-47

/_aW =

1-52

1-26

1-24
1-21

1-50
1-32
1-51

(errors uncertain)

= /_bW = a xa % = l_aW = ^ah 1 = l_c\* = 2 3 = Z_c a 2 3 = Z.c b /_b 3 a 3 = 3 3 = l_a c


/_a x b*

114 125 123 111-5


114-5

108-5
117-5

106 135

115 109

G.S.

1 (CO The amide group is in the fr<ms-configuration.

the carbonyl oxygen the amide group.

atom

(b 3 ) is 0-5

There is a significant departure from planarity; out of the plane containing the remaining atoms of
56/OS/X/0-10
T. C. Tranter, 56/JVatare/177/37

#~0-16

[C 5

H 12 N]+
2

C,

123s

H 10 N O

PbS

Mono(thiourea)lead(n) acetate
See

[CH 4N 2PbS] 2 +

H lo0

j8-Arabinose
a
1

CRYST.

Hx

-r-c Vo' u

a2

a3

a*
A1 62

= = = = = =

[1-52] [1-52] [1-42] [1-54] [1-45] [1-34]

c c c c

2 3 4

= =
=

[1-41]

[1-43] [1-46]

/_ah 2
l_a*a

/Va = = ^c 2a 2 =
2 3

[107]
[110]

Zc*a*
/.A 1 * 2

=
= = =

[106] [107]

Za 4 * 1 =
/_bW =
/_bh* /.^a 1

m.49]

[109] .= [108]

[H4]
[112] [113] [109]

Z.a*c* ,/c 3 a 3

(errors uncertain)

/_a 3 a*

^a 3c 4
as.
l

= = = =

[109] [112] [115] [113]

(c x )

The pyranose
equatorial;

[This

is

bonds c 1 and e 4 are axial, c 2 and a ew-glycol grouping about a 1 a preliminary note; but it determines the conformation of the ring and of the
ring has the staggered chair form;
is
.

there

OH

bonds.] 0-17
S.

57/ACS/X/0-2
Furberg and A. Hordvik, 57/ACS/11/1594

C 5 H ia
G-H =
C-C

n-Pentane

H
1-118
1-531

<

A' 2

>*

0-004
0-002

0-083

0-057 B

0-004 0-003
S.

Z.CCG ,/CCH

= =

112-9 110-4

0-2 0-3

R. A. Bonham, L.

186 59/JACS/E/4 Main Vol. p. Bartell and D. A. Kohl, 59/JACS/81/4765

[C 6

H 12 N]+
H,N

in Piperidine hydrochloride
a1

cryst. *
/_bb x
X

\H, , \^&.
H:

H, 2

fl2

= = =

1-50

109-8

h50
1-50

M = ^aW =
= =
3-08
3-13
is

1104
113-4

Vh
C.S.
R(hkl)
1

N(H)---C1 N(H)---C1
M.S.

(Cj) or 0-26

(C,)

The

piperidine ion

in the "chair" form.

60/AC/X/0-7

(*)

C. Rerat, 60/AC/13/72

124s

H O

C 5 H 12

Pentaerythritol
(I)

cryst. **
(II)

= A = 0(H)---0 = C-H = O-H = O-D =


a

1-548
1-425

0-011

1-50
1-43

0-014

2-705

2-74

002
0-02

0-02

1-09, 1-11

0-02

0-94 0-94

=C O=o

0-03

003
(ass.)

= = = Z.COH =
A_aa l_aa l_ab

10643' 11052' 1118'

101'

10928' 10928'

031'
17'

(ass.)

110

G.S. 4 (S A ) M.S. 42m (D 2d ) The distribution of hydrogen atoms in the crystal structure is not disordered, the hydrogen atom of the O(H) bond being closer to one oxygen atom. The departure of the C-C-C bond angles from tetrahedral values may be real. 0-18 R{hkl)

R(hk0)

= =

0-06 (hydrogen), R(hk0)


extinction,

0-10 (deuterium) [a few reflections, believed to be affected by


See also (II)
(I) (I) 58/AC/X/0-13 (**) 58/AC/N/3 (*) Main Vol. p. 187 Cruickshank and E. G. Cox, 58/AC/11/389

were omitted]

(II)

R. Shiono, D. W. J. J. Hvoslef, 58/AC/11/383

C 6 H 15 As s
CH

Arsenomethane
ai

cryst. *
A*
A2
b3

V As.
As
l

a2 as

fc^CHj
3

a4 a6 (a

H C
3

As

= = = = = =

2-441 2-431

2-429 2-419 2-422


0-005)

A4 A5

(a

= = = = = =

1-95
1-92

/.a 8

100-4 100-0

/^aW =
/_a*a s /_a?a*

1-98
1-93

1-97

= = taW =
(a

105-6
105-4

0-05)

97-5
0-3)

As b*

^CHj
CH 3
C.S.
1

Z* 1 * 1 =
,/A 2 a 2 /_b 3 a 3 ,/A 4 a 4

= = =

98-2 95-6 95-8


96-4

lb*cfi /_b x a 6 /.b^a 1 /_b 3 a*

= = = =

102-8

ZA 4* 3 =

96-9 94-4 97-6

IbW =
{a

95-3 98-0
1-8)

{Cj)

M.S.

The
and

form a puckered five-membered ring with symmetry midway between m (C,) from the planar pentagon with 108 angles is required by the value of the unstrained As valency angle which should be close to 100.
arsenic atoms
2 (C 2 ).

The

distortion

R{hkl)

0-12
J.

57/JACS/X/0-1 (*) H. Burns and J. Waser, 57/JACS/79/859

[C6 CoN6 ] 3 -

in Potassium cobalticyanide,

K3 Co(CN)

cryst.**

Co-C
[Co(CN) 6] ion M.S. of [Co(CN)] ion
C.S. of

= C-N =

1-89
1-15

(a (a

= =

0-015)
0-02)

I (C.)

R=

is nearly m3m (0 A) 0-124 (neutron diffraction data) 59/AC/N/2 (**) This work shows that the carbon and not the nitrogen atoms are attached to cobalt. N. A. Curry and W. A. Runciman, 59/AC/12/674

C 6 H 4 C1,
C8 CrOs
m3m (0 A) symmetry confirmed
S. L. Shufler,

M
Chromium hexacarbonyl
H.

125s

W.

56/JAGS/I/l Main Vol. p. 188 Sternberg and R. A. Friedel, 56/JACS/78/2687

C6 H2 C14

1:2:4: 5-Tetrachlorobenzene

CRYST.

C-G

1-39

C-Cl
(errors uncertain)

1-74

G.S. I (Q)

M.S.

Nuclear quadrupole resonance was used to determine the G-Cl bond directions. The angle between ct bond directions of adjacent chlorine atoms equals 63 1 and the n.q.r. spectrum suggests that the deviation from 60 represents bending both within and out of the plane of the benzene ring.

0-20 (Okl reflexions only)

58/AC/X/0-27
C. Dean,

M.

Pollak, B.

M. Craven and G.

Main Vol. p. 189 A. Jeffrey, 58/AC/11/710


CRYST.

C6 H4 C1N02

3-C1

rot >enzoquin< one


a1 a*
a3

4-oxime

=
= = = = = = = = =

1-47

1-33

1-46
1-46

a*
a8

1-34

a6
b c

1-44
1-20
1-25 1-77

= = = /_a^ = /_a 5 a* = /_ah = = /_a lc


Zfl /_a 2 a 3 ,/a 3 a 4
x

a2

121 122 116 122 125 119 125

laH = /_a*d = l_aH = /_a*b = = /_ct

119 119 123 114 114

d
e

1-39
(errors uncertain)

C.S. 1 (C x ) M.S. m (Ct ) 0-17 [parameters derived from one resolved projection zone]

and one generalised projection of the first 57/OS/X/0-6 C. Romers, Clara Brink-Shoemaker and E. Fischmann, 57 jRec. Trav. cAim./76/490

C,H4 C1 2
CI

p-Dichlorobenzene (monoclinic form)

CRYST.
11910' 11920'
121 30'

^^o
b

\x

a
4
c
(ct

^y^c
\x

x
(ct

= = = = = =

1-37

1-39 1-39

Z_ab l_bc
/_ca

0-011) 1-74

/_cx

11830'
120 0'

/_ax

0-008)

CI

C.S. T (Q)

M.S.

The molecule

is

0-09 (structure determined at

planar 2/m (C ih ), with a 140c)

maximum

displacement of 0-015 A.

59/AC/X/0-12
E. Frasson, C. Garbuglio

(*)

Main
S. Bezzi,

Vol. p.

192

and

59/AC/12/126

126s

C8 H
p-Dichlorobenzene
a

Cl a

C6 H4 C1 2

(triclinic

form)
/_ab

CRYST.
11850' 11840'
122 0' 11840'

1-34 1-44 1-30

U>c
Z.C0 /_cx
1

x
C.S. I (C,)
(ass.)

1-79

l_a>x

11910'

or

(C t )

M.S.

Approximately planar, though with slight tendency to the " chair " form. Maximum displacement of carbon atoms from mean plane is 0-04 A. The apparent shortening of bonds a and c may be due to the marked anisotropic vibration of the chlorine atoms.

R=

0-06
J.

57/AC/X/0-18
Housty and J.

(*)

Main

Vol. p.

M 192

Clastre, 57/ AC/10/695 ; see also

59/AC/12/126

H INO
4

p-Iodonitrosobenzene
a1 a2 a3

CRYST. *
120 118 122 120 118 122 122 116 125
121 117

a*
aB

a
b

d
C.S.
1

= = = = = = = = =

1-38 1-40 1-39 1-37 1-40

1-38
1-28

Z.aW = z = l_a % a Z.a'a*' = /_a*a s = /_a 6 a 9 = Z.aa l = /_a% =


la*b /be

1-24

2-00

(CO
Planar

M.S.
R(0kl)

(C,)

0-12, /?(10l)

Short intermolecular contact of 3-2 A between adjacent iodine and oxygen atoms. 0-18 (structure not centrosymmetrical and dominated by heavy atom)

M.

S.

56/JCS/X/0-1 (*) Webster, 56/JCS/2841

C,H4 N4
b'N C
o'l
I

Pteridine
1-39 1-35
1-42 b1 62

CRYST. *
1-40 1-34
1-40 1-28 1-39

b*
bl

CH
65

b*

b*
1-32
1-41
i7

HC.
b*

= Za /_bW = /_b 2 a* = /_*&' = /_b^b s =


1

*1

b> o

CH6

b*

1-36

[o-(C-N)
[o-(C-C)
C.S.
1

= =

Lb 81

120 117 120 123 114 124

/_a*b 3

Z* 3* 4 = /JbW =
Z_b*b* l_b*a* /_a 3 a 2
(o-

124 114

0-033]

= = = =

122 123 117 119


2-3)

0-035]

M.S.

R=

(Cj) (preferred), or T (Q), 2 (C g ) (Cs ) planar, with maximum deviation of 0-06

by C(a 1 ,

b 1)

atom
56/JCS/X/0-5
(*)

0-11

T. A.

Hamor and J. Monteath

Robertson, 56/JCS/3586

C6 H6 C10

Se

p-Chlorobenzeneseleninic acid
1-70

CRYST.

CI

Se

AOH

1-79
(errors uncertain)

= =

1-85

1-69

C.S.

(C^)

R=

[No other lengths or angles are given in the paper. The authors consider their y co-ordinates unreliable, and prefer to use co-ordinates from the structure of benzeneseleninic acid.] 0-13 56/AC/X/0-17 J. H. Bryden and J. D. McCullough, 56/AC/9/528

C R H
CH6 Cl3 Si
C eH 6-SiCl 3
Si-Cl 2-00

M
Phenyltrichlorosilane

127s

/ ClSiCl

0-02

109-5

57/BCSJ/E/l supersedes 52/JCSJ/E/l

M.

Main Vol. p. 195 Yokoi, 57/BCSJ/30/100

C8 H8 F

Fluorobenzene
Consistent with ii 1-3965 (ass.)

1-3945 1-3955 1-3315 1-0803 1-0810 1-0800

(ass.) (ass.)

l_a}a^ Za x a 2 /_a 2 a 3 Z_a 3 a 3

l^ah 1 /_a\ %

= = = = = =

121-7
118-7 120-5

120-0
118-9 119-4

mm

(C 2v )
B. Bak,

57/JCP/M/17

Main

Vol. p.

M 195

D. Christensen, L. Hansen-Nygaard and E. Tannenbaum, 57/JCP/26/134

C8 H5 N0 2
0^2
N
cj.0

Nitrobenzene
a
i

CRYST. *

a?
fl

= = =

aa a
a*
(0-

= = = =

1.37
1-43

b c

= =

149
1-21

(a (0

-= ==

0-020) 0-014)

1-36

^a 1 * 2 = 116 /_a*a* =121 /_a 3 a* =121


Za'a 1
/.4a 1
/_bc

0-014)

o5

0'

o^o
C.S.
1

Z<^ 2
maximum deviation
M.193 and
(/>-dinitrobenzene)

= = = =

125 117 118 124

(CO
(C 2B ).

M.S.

mm

Molecule accurately planar with

(m-dinitrobenzene)

of 0-033 A. Compare C 6 4 N 2 4 M.194, where nitro-groups are twisted out of

R=

the plane of the benzene ring. 0-17 (determination at -30c)

J. Trotter,

59/AC/X/0-22 (*) 59/AC/12/884

Ce H e C-C =

1-397

0-001

Benzene C-H = 1-084


(I)

0-005
(I)

6 1 mm (D ah )

56/OS/R/2

A. Langseth and B. P. Stoicheff, 56/Canad. J. Phys./34/350

cryst. ** (at

3c)
planar

C-C
R

1-392

0-010 (average)

C.S. I (Q)

M.S. 6/mm (D ih )

accurately

0-099

(II) 58/PRS/X/0-1 (**) 58/OS/X/0-12 Main Vol. p. 196 (II) E. G. Cox, D. W.J. Cruickshank and J. A. S. Smith, 58/PRS/A247/1 (III) E. G. Cox, 58/Rev. Mod. Physics/30/ 159

See also (III)

128s

CH,
Dimethyldiacetylene
,2

C6 H e
a"
3 l a*

H 3CC- CC- -CCH


G-H
1-09

1450
(At, ft )

*2 a* 1-208

as
1-377

/.HCC
111-6

These parameters were calculated from all the observed interatomic distances by a least-squares procedure, assuming the carbon skeleton to be linear. A systematic difference between the values observed for the largest C-C distances and those calculated from these parameters, the former values being the smaller, indicates that the carbon chain undergoes an appreciable bending vibration. 56/ACS/E/l Main Vol. p. 197 A. Almenningen, O. Bastiansen and T. Munthe-Kaas, 56/ ACS/10/261

CH 6 AgC104
bA

Silver perchlorate-benzene 1

addition complex

CRYST.

"M'r

b 2 ';;::A g --.;'. a a "

|b 2 ';:--A g .-.r;

ll

~M'>"
(o(or

"V""
= = = = =
0-008)

2-634 fa and 2-496


b1 bi

l_bH x

0-006) 0-010)
0-017) 0-016) 0-011) 0-018)

tAg- O 1

= = =

l_bW
,/ocio

1427
1-354

= = = = =

115-7 122-3

106-3

2-658

and 113-2 /^Ag-plane of Bz ring


101-0 118-8

and 2-701
2-680 tAgand 3-203 1-444 Cl-O and 1-508

O*

(o-

ZJRzAgBz

(a
(o-

0-009)

C.S.

There are continuous chains of --Ag + --C 6 H 6 --Ag + --, with tetrahedral [C10 4 ]~ ions linking the Ag + ions of different chains. The silver and the oxygen atoms occupy statistically disordered positions; and this causes the variations marked f. The benzene ring is slightly distorted, there being shorter bonds between the two pairs of carbon atoms bonded to silver. 58/JACS/X/0-3 (*) R = 0-094 H. G. Smith and R. E. Rundle, 58/JACS/80/5075

(CO

C^BBrO,
OH

p-Bromophenylboronic acid
b
c

CRYST. *
l_c c* = l_a x a> = /.a ^ = /_a*a 3 = /_a*a* =
x

a1
a* a3

OH

d
(o-

= = = = = = =

1-54
1-36
1-37

141
1-38 1-85
0-03)

22 122 119 118 121


1

G.S.

m (O
There
is

distortion of the

benzene ring by the boron acceptor group.

R =

0-24 (three-dimensional data)


Z. V.

58/OS/X/0-15

(*)

Zvonkova and V.

P. Glushkova, 58IKristallografij>al3/559

C8 Ha

M
Dibarium cupriformate tetrahydrate ,/OCuO = 85
Z.OCO
2-74
1-37

129s

C,H,Ba,Cu012 ,4H,0
Cu-O = 205
Ba-O

cryst.

C-O =

C = O =

124

1-24

(errors uncertain)

C.S. I (C,)
at the centre of symmetry, has distorted octahedral co-ordination by four oxygen atoms from formate ions and two from water molecules. Ba has eight close oxygens, four from formate and four from water.
fl

The Cu atom,

0-143

58/OS/X/0-11
R. V. R. Sundara Rao, K. Sundaramma and G. Sivasankara Rao, 58/.
Krist./l 10/231

C6 H6 Br2
Br

Benzene-bromine

1 1 complex BrBr = 2-28


:

CRYST.
3-36

Br- -0 ~ _
Br

Br

Br Br

benzene ring plane = Br approximately


is

perpendicular

to

the

benzene ring plane


(errors uncertain)

R =

C.S. 2/m (C 2h ) 0-12 [governed by heavy atom]

58/ACS/X/0-5 O. Hassel and K. O. Str0mme, 58/ACS/12/1146


1
:

C6 H6 Cl 8 Sb
3m (C 3V)

Antimony trichloride-benzene

complex
L.

(staggered)

W.

58/JCP/I/l Daasch, 58/JCP/28/1005

C6 HN2 Oa
CrLO,

p-Nitroaniline
See

Main

Vol. p.

M 199

56/AC/X/0-32 CRYST. *

Resorcinol (a-form)

[Bond distances calculated assuming


hydrogens, to be coplanar. in determination.]

all

atoms, including

Only one projection used

a1

a* a3

a*
a6

Mean
C.S.

a
1

= = = = = = =
(Cj)

1-38 1-38

b1

A2

= =

1-34
1-36

c1 c2

= =

106
0-98

d1
rf

1-34
1-40 1-40 1-38
1-38

Mean

=1-35
751

Mean

=1-02

d3 di

= = = =
=>

1-15 1-13

0-96
1-07

O(H)- O O(H). O

69/

(intermolecular)

Mean d

1-08

0-04

0-01

The O(H) O bond


R(hk0)

is

asymmetrical and the atoms in

it

are not collinear.

0-16 (neutron diffraction)

56/PRS/N/0-1 (*) Main Vol. p. 199 G. E. Bacon and N. A. Curry, 56/PRS/A235/552

130s

C 8 H e O,
in Phloroglucinol dihydrate
a
b
c

C8 H6

CRYST. *
l_ab

= = =

1-42

1-38

/Jc

1-44

laW
x
1-33 1-37

/_a l x

Lhy
/_cy

HO
CS. m (Cs )
R(0kl)

mm

0-05)

121 122 116 118 121 118 120

(e

Main

3<

M.S. Planar,

(C 2v )

0-23, R{h0l)

0-26 (structure disordered)


S.

57/AC/X/0-25

(*)

Vol. p.

M 200

C. Wallwork and H.
:

M.

Powell, 57/AC/10/48

QH

3-Methylene
CH 2

cjclopropane-trans-1

2-dicarboxylic

CRYST. *

acid (Feist's acid)


a!

,yv
HO
CS.
1

'o'H

-V

= = a3 = = a5 = a6 =
a2

1-48
1-49 1-50 1-55

i1 62

6 6

= = = =

1-26 1-25 1-28 1-26

1-48
1-32

= = /.a 6 a 3 = 3 5 Z.a a = /> 4a 5 = /.a 4* =


/.a^ 2
,/a 2 a 6
1

115 151 147 115 117 118

/_aH 3
3 Z_b b*

= = =

/_aW =
/_bW =
/_

120 117

bW =

OH

OH- O = OH- O =

2 1 /l* *

123 123 117 120

2-63

2-65

(C^)
AT-ray analysis confirms the formula proposed

The

on chemical evidence (M. G.

Ettlinger,

R =

52/JU.C.S./74/5805). 0-17

56/OS/X/0-15
D. R. Petersen, 56/Chem. and

(*)

7no'./904

C6 H 7 AsOs
OH
I

Phenylarsonic acid As-O = 1-7 (av.) As-G = 1-9


0(H)---0 0(H)---0

AsI

= =

2-7 (intermolecular) 2-6

OH
CS.
M.S.
R(hkO)
1 <

(errors uncertain)

C i)
the arsenic

The four bonds from

atom are arranged

in a distorted tetrahedron.

Hydrogen bonding
59/BCSJ/X/0-5

=
4

forms chains of molecules. 0-20 [Preliminary communication]

A. Shimada, 59/BCSJ/32/309

C6 H 8

Acrylic acid dimer


H
d ---HO

y y c-^-c

H-C
It

/
H

\OH"

A'

= = bl = /jx^-a^ = /.a 1 * 1 =
a1
a2

1-44
1-22

0-03
0-02
(ass.)

1-36 (ass.)

120 120

= 1-36 0-03 = 1-08 (ass.) d = 2-76 0-04 l_a*c = 120 (ass.) /_b b 2 = 125 5
A2
c
l

was assumed that the molecules are linked by a double hydrogen bridge, atoms are all coplanar and that the two bonds a 1 are coaxial.
2/m (C 2ft )

as shown, that the

59/BCSJ/E/3 T. Ukaji, 59/BCSJ/32/1266

[CH9

U]Phenylsilane
SiH,

M
C-H
1-10

131s

CH8 Si

G-Si

0-02

l-39 2

0-005

1-84

0-005

117-4

120-8

(Cs )

56/JCP/E/l (supersedes 53/OS/E/5 Main Vol. p. 201) F. A. Keidel and S. H. Bauer, 56/JCP/25/1218 (E)

[C6 H 9 N3

+
2 ]

in Histidine hydrochloride
a 1 =1-52
a 2 =l-53

monohydrate
=

CRYST. **
126-1 113-7
122-4

c^l-38
c c 2

==l-33

b^C-Z

c*
'CH

C2

CH
c<

a 3 ==l-53

3 =l-35

/.a 1
1

V NH,
C.S.
1

\
HC

a 4 ==l-36 1-25
=

c 4 =l-36 c 5 =l-52

^
=

l_a 34 =

131-7

NH

42=

1-27

Z.a o*= 111-2 Z.a 2 c B ^c 5a 1 108-4 112-8 /_a 2 a 3

120-1 115-0

= 109-8 l_c*c 3 = 108-1


Z_ch 2

= = =

Zc 3
/

<:

4 ==

108-2 105-8

/c 4a 5 = 108-4
=

Z 4

M.S

is defined by two planes: one through bWalc 6 with maximum displacement of by N, the other through a 2 a 3 a 4 c 1 c 2 c 3c 4 with maximum displacement of 0-017 A. The formula for the salt is established as [RH]+,[NH 3 ]+,[COO]-,[Cl]-,H 2 0. All available hydrogen atoms take part in hydrogen bonding. 0-12 56/AC/X/0-22 (**) J. Donohue, L. R. Lavinc and J. S. Rollett, 56/AC/9/655

(CO The molecule


0-029

[CH 9

U]
H,C

in

Sodium uranyl acetate

CRYST. *

x
b

=====

2-49
1-27 1-52
1-71

/_bW

121

=
=====

y a

= =

0-04

CS.

=====

M.S. Im (D 3h ) form a plane round the uranium atom. The oxygen atoms (y) are at the apices of the trigonal pyramids. The sodium ion has approximately octahedral co-ordination. 0-055 (governed by heavy atom) 59/AC/X/0-30 (*) W. H. Zachariasen and H. A. Hettinger, 59/AC/12/526
3 (C 8 )

The

acetyl groups

132s

C,

CH 10 Cl 2 N 2 Pd
cryst.

C8 H10 Cl2 N2 Pd
ci

Dimethylpiperazinepalladous chloride

\/
Pd

ci

H C
3

/'
HC

X 2-c / \

\ H/
*N

Pd-Cl

Pd-N
CH>

= =

2-30

Cl-Pd-Cl

2-00
(errors uncertain)

N-Pd-N

= =

92-3
71-8

CH
M.S.

C.S.

(Cj)

Six-membered ring

is

in the boat configuration

[R not quoted]

59/OS/X/0-6

O. Hassel and

B. F. Pedersen, 59/Proc. Chem. Soc/394

C8 H10 O
o

cpcioHexanone

/ X CH2

1
2 (C 2 )

b
I-

H,C

Nc
H2

CH,
c

= = C-H =
a

1-24 1-54
1-09

0-02
0-01

/_ab

Ibb
/_cb

0-02

= = =

121-5

1-5

117
l_cc

3
109-5

2-5

56/OS/E/2 C. Romers, 56/Rec. Trau. chim./75/956

C6 H12 CoNs OS 4

Bis-(]VN'-dimethyldithiocarbamato)nitrosyl cobalt (n)

cryst.

V
7. 6
I

2-31

(av.)

/_aa /_ab

ur H L
3

.C"S^
~N
1

^-> C X~ S

Lhc
.

= = =

76, 96

104*
135

S-C

Vu N"
I

{errors uncertain)
]

CH
C.S.
1

CH

(CJ
is

Co-ordination round the cobalt atom above the base.

a rectangular-based pyramid, with cobalt 0-5

56/OS/X/0-25
P.

R. H. Alderman and P. G. Owston, 56/JVater/178/1071

CH 12 Q 6
[C6

C,
S 2 ] (zwitterion) (I) Free

M
*

133s

H N
12

inL-Cystine: compound ** (II) hydrochloride


;

cryst.

O
\

a1

H
I

c-o
S-^-CH 2
1
6>

a2
b1

= =

1-543

1-509 1-250 1-238


1-511

H-N

/
C

\. HjC-

^~~o\Vf /'
H

= b2 = = c d = = e f1 =

1-820

2-032
i-o 4 i-o 2

0-014 0-016 0-013 0-014 0-014 0-012 0-003

1-561

1-474
1-307

1-238
1-482

1-865 2-044

O
(I)

P f

=
=

1-0,

(H)
/_ca 2

IbW =
U>
l

12648' 11754' 11520' 10832'

a}

/_b 2 a l
/.ca 1

= = =

1
53' 55'

^a
/_da 2
/_ed 2

47'

= = = =

11154'

11413' 11612' 11430'

53' 52' 53'

/JH 2 = x l_b a> =


/_ b a /.ca 1
2 x

H96'
1186'
122 42' 11054'

/_ca 2
l_a>-a
2

24'

= =

/_da i /_ed

= = = =

11112' 11130'
11248' 10348'

[for angles involving

H atoms see original paper]

10 (I);
79-2 (II)
a 1 , b 1 , b 2, c
2 and d slightly is approximately planar, with the orientation of bonds a two determinations. In (I), bonds e and a, lie on the same side of the plane through they lie on the opposite sides of the plane. The disulphide bridges with two deter-

Z.CSS-SSC
M.S.

106

C.S. 2 (C 2 )

The group
d
a2;

different in the

in (II)

(I)

minations are mirror images. 0-08 0-12, R (II)

(I)

(II)
(I)

59/AC/X/0-6 (**) 58/JACS/X/0-2 (*)


ibid.,

B.

M. Oughton and
K. Steinrauf,

P.

M.

(II) L.

J. Peterson

Harrison, 59/AC/12/396. See also idem, and L. H. Jensen, 58/JACS/80/3835

57/10/479

C6 H 12

in

a-Rhamnose (6-deoxymannose) monohydrate te


a1
a2 a3 a4

cryst. ** CRYST,
&1
b2

a6

= = = = =

1-52 8 l-56 4 1-52 3 l-53 4

b3

b*
b* (a

1-51,

/J 2a 2 =
/.Pa 1
/_a?-a 2

b
0-02)

= = = = = =

l-42 n

145,
1-40,
1-41

1-47,
1-37,

109-1 109-9 114-2 108-8 110-1 107-9


111-5 114-2

/_a 2 a 3 /_a 2 b 3
3 3 l_b a ,/a 3 a 4 /_a*b*

= = = = = = =

= /_aW = 5 5 = Z_b a /_a 5 b l = /_a 6 b 6 = l_b*b = /_bH 2 =


,/a 4 a 5
l

l_bW =

106-5 110-1

107-7 103-8
113-0 109-0

108-7 120-1

C.S. R(h0l)

(Cj)
0-08, R(hk0)

The pyranose

ring has the chair form; bonds a 1 , b 3 0-06

and i* are

equatorial, A 5

and

fi

are axial.
(**)

57/AC/X/0-4

H. McD. McGeachin and C. A. Beevers, 57/AC/10/227

"48

Ce

C 6 H ]4

C6 H14
r,

n-Hexane <AP>i
0-006
0-003

C-H
C-C

1-118
1-533

0-080 0-057 6

0-005 0-003
S.

^CCC = ^CCH =

111-9

109-5

0-4
0-5

R. A. Bonham, L.

Main Vol. p. 59/JACS/E/4 207 Bartell and D. A. Kohl, 59/JACS/81/4765

^6^15^3

in

Acetaldehyde-ammonia

CRYST.

H
/

0-H 0--H-0 'h <T

"

*XO' H"" \MH^iNH \ u


i

H N

CH,

Pc
\
,

r \ H HN

b^

.--

b
c

= = = =

1-47 1-53

/_aW =

114-6 109-0 106-3 109-5

ZV =
/_dd

2-87

= =

[N-(H)0]
d
2 ,7

^CH

N3C

N^^
\
i

Lab
{errors uncertain)

CH 3

[0-(H)0]

C
H

O
C.S.

(C.)

The substance is
R(hk0)

in fact trimethyltriazine trihydrate.

The water molecules f6rm six-membered


58/ACS/X/O-l
E.

rings, similar to those in ice.

0-10, R{0ht)

0-24

W. Lund, 58/ACS/12/1768

C8 H15 PS

Triethylphosphine sulphide

cryst. *

c,, C H C.S. 3 (C 3 ), 3m (D 3i ), 6m (D 3h ) The molecule has symmetry 3 (C 3 ) and


R(hkl)

= = C-C =
P-S

1-864
1-865
1-38

P-C

0-03

/.SPC

0-04
0-07

,/CPC Z.PCC

= = =

112 107 114

exists in

two enantiomorphous forms

in the crystals examined.

0-13

59/AC/X/0-34

(*)

M. van Meerssche and

A. Leonard, 59/AC/12/1053

C6 H16 PSe
P-Se

P-C C-C

= = = =

Triethylphosphine selenide For structural diagram see C g H 15 PS 1-963 0-02 /SePC = 114
1-907
1-40

cryst. *

0-03 0-05
in

/_CPC

^PCC =
two enantiomorphous

106 110

C.S. 3 (C,),

M.S. 3 (C 3 )
R{hkl)

3m (D 3d), lm (D 3h ) The molecule occurs

configurations.

0-07

59/AC/X/0-34

(*)

M. van Meerssche and

A. Leonard, 59/AC/12/1053

C 6 H 18 S 3 Si 3 C6 H16 N4 NiS 2
s
i

^e
Bisethylenediaminediiwthiocyanatonickel(ii)
c
I

cryst.

J MLJ u H 2 C"NH 2

H 2 C NhJ'I 2.H a N-C'H 2 ^ L ^l, V-lj H ., NCH 2


|

2-10
(errors uncertain)
x

2-15

N C
i i

franr-Octahedral configuration.

[Preliminary report of work]

8 ? ^^(?~!! E. G. Lingafelter, 58/jVafa/182/1730

CH18 As2 Br4 Pd2


(CH 3 ),As

Bis[trimethylarsinedibromopalladium(n)]
Br

cryst.
Zfl l a 2

Br
fl

\/ / \

N / P
y
Br
""s

= =

2 45 2-50
.

L**b
(errors uncertain)

= =

86 86

Br

As(CHj) 3

C.S. 2 (C 2 )

M.S.

(C)

(heavy atoms coplanar)


_

Molecules are stacked up certain symmetry of dioxan can be occluded.

axes, leaving large central holes in

38/PRS/X/0-4 which molecules


,., ,,,.

A. F. Wells, 38/PRS/A167/169

H BN
18

Trimethylamine-trimethylborine addition

compound
C-H
1-09 (ass.)

(CH 3 )3N-B(CH 3)3

N-B
(1-80

C-N
147
(ass.)

C-B
1-56 (ass.)

0-15)

Z CNC
10927'(as,)

ZCBG
109=27'
(ass.)

ZHCH
108-5
(ass.)

59/JCP/M/ll
D. R. Lide, Jr., R.

"'

W.

Taft, Jr.,

and

P. Love, 59/JCP/31/561

CG H 18 OSi 2
(CH 3 ) 3 Si-C-Si(CH 3) 3
C-Si
1-88 1 HH

Hexamethyldisiloxane
Si-O
,/SiOSi

/_U&ic
4 108 208 Main Vol. p. 57/BCSJ/E/l M. Yokoi, 57/BCSJ/30/100
10

+
=*=

0-03
.

1-63

0-05

130

C6 H18 S 3 Si3
Raman and
the ring 5
is

Hexamethylcjdotrisilthiane, (C2

SSi) 3

(I) 57/BCSJ/E/l supersedes 55/JACS/E/4 indicate that infrared spectra of the pure liquid and of solutions in CS 2 and CC1 4 " (C) ). " m (symmetry configuration boat the has probably puckered, and

(II)
(I)

59/OS/R+

1/2

Main

Vol. p.

M 209

M.

Yokoi, 57/BCSJ/30/100
Clauss, 59/. anorg. Cfiem./300/210

(II)

H. Kriegsmann and H.

136s

C7
Trimethylammonium bromide perbromide
Set [Br J-

H 20 Br N
4

CH20 Br4 N2

C6 H21 N3

Acetaldehyde-ammonia, C6 HS N3 ,3H2 See G 6 H 16 N 3


Hexamethylcpc/otrisilazane
57/BCSJ/E/l supersedes 53/JACS/E/4

C.H21 N3 Si 3

Main

Vol. p.

M 209
M.
Yokoi, 57/BCSJ/30/100

[C6

H CoN
24

]3+

in

Sodium D-trisethylenediaminecobalt(in)
chloride hexahydrate

cryst.

H2C
/

CHi
\

H2N H2
HlC \

NH 2

\/
N
'
2

a
b
c

,H 2
2

\
=

= = =

1-99
1-47

/.a 1 * 2 /_ab

1-54
{errors uncertain)

bc

= = =

87-4
109-5 109-6

CH2
6
2

C-^H
H2

H>c/
Hj
0-221

C-S. 3 R(hk0) 0-144, R(0kl)

Approximate octahedral co-ordination

for cobalt.

K. Nakatsu, M.

Shiro, Y. Saito

57/BCSJ/X/0-6 and H. Kuroya, 57/BCSJ/30/158

C7 HB C102

o-Chlorobenzoic acid
H---C1

1-7

(from line width in nuclear quadruple resonance spectrum)

(C.)

57/DA/Q,/! D. C. Douglass, 57/DA/17/2833

C7 H6 NS

2-Mercaptobenzothiazole
a1

CRYST. *

= a2 = a3 = a4 = a6 = a6 =

1-42 1-35 1-35


1-41

b1 &2
c1 2
e c3

1-34 1-34

= = = = =

1-39
1-29 1-60 1-75 1-78

Z.^a* = l_a^a 3 = /.a 3 a* = /_a*a 6 = ,/a 8 a 4 = Zji'a 1 = /.a 6 * =


1

121 114 124 123 114 124 123

/_

bW =
1

95
129 136

lb %c* =

= = Z_cV = /.eV =
Z.*** 1 2 Z.C *:

96 83
105

C.S.

(C x )

a 1 ), C(a s , a), Cfc 1 , a 2 ), C(a s , a 4 ) are coplanar, lying within of the benzene ring. The other four atoms deviate from this plane: 0-42 A, C by 0-17 A, S by 0-25 A. 0-20 R(hkl)

Atoms G(a,

0-02 A of the plane N by 0-15 A, SU bv


1
)

Yu

Tashpulatov, Z. V. Zvonkova and G.

S.

57/OS/X/0-21 (*) Zhdanov, 57 jKristallografiya/2/33

C 7 H 6 ClNO
[C 7

M
H
H

137s

]L

in
, 7

Sodium tropolonate
a1 a2
3

CRYST. *
1*7

N ^_c

ay

b^.O

a*

= = = = =

1-47 1-43

b1
b2
c1
c
2

1-40 1-38
1-41

\
H
C.S.
1

C-J>'

4-

s+
,'

1-38

c* 4 e c5

1-44

= = = = = = =

1-28 1-29
1-03

^aV =
/_a*a 3

1-08

0-87
1-12 1-07

/_a 3 a 4 ,/a 4 a 6

= = =

H
(C x ) M.S. mm (C 2 )

[o-(a)=0-013]

[a(b)

,/a 6 a 7

0-011]

125 126 131 ^a'fc 2 131 l_bW 127 129 133 = 0-9] [o[(7 =

119 116 116 118

[Maximum

0-124, R(hkl)

deviation from plane of ring, 0-03 A, only possibly significant.] 56/AC/X/O- -2(*) 0-134 [neglecting unobserved reflections]

Y. Sasada and
See also

I.

Nitta,

56/AC/9/205

G 7 H 6 O a ,HCl

tropolane hydrochloride

[C 7

]-

in Zinc salicylate dihydrate


1-41

CRYST.
2

1-40 1-33

1-39
1-35
aQ

= 1-35 ,7 = 1-47 1-4/ a' (e = 0-03) 0(H)---0 = 2-51


original paper)

= = 4s = Zn-O, = Zn-On = Zn-OUI =


b
1

1-26
1-19 1-39

b2

/ya = 2 3 Z_a a = /.a 3 a 4 =


La*
&a /_a 5*6 /_a*a l /_a e a 7
:

2-52 2-03

2-06

(e

(Intramolecular) (for

= = =

122 119 118 125 118 118 119


2)

Z.a'6 /_b l b 2 ^> 2 a' ,/a'a 1


l_a>b* l_b*a 2

= = = = = =

120
122
c

118 123 118 120

bonds to water molecule

see

C.S. 2 (C 2 ) for the dihydrate unit 0-17 M.S. Planar, except for A 1

A and b z =

Zn(C 7H 5

3) 2

,2H 2

0-12

A from the molecular plane.

R(h0l)

Tetrahedral co-ordination of oxygens around the zinc atoms. 58/AC/X/0-40 (*) 0-16 [Refinement limited by heavy atom] 0-14, R{hk0) H. P. Klug, L. E. Alexander and G. G. Sumner, 58/AC/11/41

H ClNO
6

sra-p-Chlorobenzaldoxime
a1

CRYST. *

N ^OH

a3 a4 a5 a
6

= = = = = =

1-36 1-38

1-34
1-39
1-37

= 1-46 = 1-77 b = 1-27 c d = 1-38 Q(H)---N = 2-84


a7

1-38

C.S.

(C x )
is

^Va 2 = /_a 2 a* = /_a*b = l_a*b = /.a 3 a 4 = ^a 4a 5 = /.a 5 a = LaW = /.aa = /Va = /_a^c = = /_cd
7 1

121-1 117-3

119-0 116-7
124-3 116-9 120-3 120-0 122-5

117-4
122-9 152-1

The molecule
0-20 and 0-34

approximately planar with the nitrogen and the oxygen atoms displaced by

A respectively from the mean plane.

The

analysis indicates that the

hydrogen

atom is covalently bound to oxygen and lies about 20 from the line joining neighbouring and N atoms. The m-franj-isomerism of oximes around the C=N bond, and the " trans
configuration assigned to the " syn "-isomer are confirmed.
R(h0l),

O
"-

*(QW)

0-15.

B. Jerslev,

57/OS/X/0-7 (*) 212 Main Vol. p. 57/OS/X/0-20 (*) 57/JVatore/180/1410, and Thesis, Univ. Copenhagen, 1957

138s

C 7 H 8 ClNO
anti-p-Chlorobenzaldoxime
CRYST. *
/_a*a 3
b
c

C7 H8 ClNO

= = aa = a4 = aB = a6 =
a1

1-42

1-55

a2

1-45 1-37 1-45


1-45 1-37
1-71

/_aW= =

119 119
119 117 124 117
c

/.flOfl 1

/_a 5 a*= 119 123

Ijfib
Z.a*b /_a 3 a*
l_a*cfi

1-26
1-39

,/a 6 a'= 123 115 130 />'* 118 Z.cd

^aV =
=

0(H)--N
C.S.
1

2-82 (intermolecular chains)

(Cj)

R=

The molecule is planar with the exception of the oxime group (cd) which is turned 19 from the molecular plane, a' is significantly longer than the corresponding bond in the syn-komei. The cu-configuration of the anft'-compound is established.
0-22
(I)

(II)
(I) B. Jerslev,

57/OS/X/0-7 (*) 57/OS/X/0-20 (*)

57/JVafar/180/I410

(II) B. Jerslev, Thesis,

Univ. Copenhagen, 1957

C,HCINO,

5-Chloro-2-methyl-p-benzoquinone 1 -oxime
(a-form)

CRYST.

= = a3 = a4 = a5 = a6 = a =
a1 a2
7

1-45
1-33

b
c

= = =

1-21

/ya 2 =
^a 2 a 3 = Z 2 a' =

1-28 1-77
1-32

1-48
1-48 1-29 1-48
1-53

d=

121 121 123 118 120 121

Z.a Z<*

/V4 = 6 6=
3
<:

/_ah

= = /_aW=
Z.a 3 a 4 /.a 4 * 5
{errors uncertain)

/.a 5 </

= = =

122 119 120 122

l_a*d=

119

Z> =

113

C.S.

R = 014

The molecules occur in the crystalline state in the oxime form only. (C r M.S. m (C) [parameters derived have one resolved projection and one generalised projection of the first zone]
(I)

(II)
(I)

57/OS/X/0-8 59/OS/X/0-4

(II) E.

C. Romers, Clara Brink-Shoemaker and E. Fischmann, 57 /Rec. Trav. chim.j76/490 Fischmann, Thesis, Univ. of Leiden, 1959

C7 H6
O
\b

Tropone (cpcioHeptatrienone)
H
I
\

'c

v
H

/
H

C^

a 1-410

1-26

1-09 (ass.)

The molecule was assumed to be a regular, plane heptagon; but the C-C bonds need not all be equal, nor need the /.CCC. A disparity of 0-04 A in the former and of 10 in the latter could not be excluded.
Vibration amplitudes also recorded.

m C)
(

57/JCP/E/5

K. Kimura,

S. Suzuki,

M. Kimura, M. Kubo, 57/JCP/27/320

[C 7

]+

Tropylium ion
Raman
spectra consistent with

Infrared and

D 7A symmetry assignment
W. G.

56/DA/I

+ R/l

Fateley, 56/DA/16/464

[C 7

HO
7 7

a ]+

_C
Z

M
= = laW = Za 4" 5 = /_a ha* = L^a> = ,/a 6 7 = ^/a * 7 =
i * /_ a a /_ a

139s

C7 H NO
ai a2
fl

Benzamide

cryst. *

a* aB

a
a7 b
c

= = = = = = = = =

1.37

1.39
1.37
1-41

^
fl

119 120 121 118 121 121 118 121

/_a->b

/jSc Z*c

= = =

122 116 122

1-35

1-39
1-48

1.24
1-31
(<r

0-017)

(a

~
A

1-0)

N(H)---0
C.S.
1

2-96,2-91
of 0-014

M.S.
R(hOl)

The benzene ring is planar, with root-mean-square C atom displacement 7 plane. The planar amide group is twisted about a through 26.

(C x )

from

this

0-09, R(0kl)

0-12

(Non-observed terms omitted, assumed hydrogen positions included in


calculations)

59/AC/X/0-8
B. R. Penfold

()

and J. G.

B. White, 59/AC/12/130

C7 H7 NOa

5-Methoxy-2-nitrosophenol (red form)


bl
b2 b
c
</

cryst. *
120-5 ! 14.50
120-0

= = =
=

1-23

1.34
1-46 1-36

=1-22

0(H)---0
C.S.
1

= = /_aW = LaW = /.a 3 a 4 = 3 = /. /_aH = l_a>c = Z* =

/J

1 **

^a

a6

122-5 118-0 120-5


123-5 115-0

= = ^ /_aW = /.a 4 * 2 = ^6 2 i s =
/.a
1

*1

122-5

a b i

122 5 123-0 110-0


.

115-0

117-0

2-63 (intermolecular)

M.S.

The molecule has


et al.

the o-benzoquinone monoxime structure and is approximately planar. Note the intermolecular hydrogen bonds in contrast to the intramolecular bonds observed by Burawoy
0-14, R(hk0)
(I)

(C x )

R(h0l)

(II)

(1) 55/JCS/X/0-4 59/AC/X/0-17 (*) A. Burawoy, M. Cais, J. T. Chamberlain, F. Liversedge and A. R. Thompson, 55/JCS/3727 G. W. R. Bartindale, M. M. Crowder and K. A. Morley, 59/AC/12/111

0-20

(II)

[C 7

]+

in Tropolone hydrochloride,
a>

Ho *H c
/ H

C- ^ ^oH C
7
,

a2
a3
fl

!'

C^ /2 H r j
3

s oH

fl5

= = = = = = =

1-39 1-40
1-37
i. 41

b1
62

= =

1-37

1-36

1.40 1-43
1-42

[a (a)

C7 H C10 /_a><? = l_aW = Z> 2 3 = Za sa 4 = Z* 4* 5 = </* " 6 = Z 6 =


7 7

cryst.*
129 127 131
131
o

zV* = 118 l_bW = 113 A* 1" 1 = 120 = Ho ZA


2
i
fl2
l

124 131 126


{or

0-023]

1-4)

C.S.

The seven-membered carbon ring deviates very slightly from planarity; maximum deviation 0-03 A. The displacements from the mean plane through the ring and the O atoms are

(C x )

slightly greater;

maximum

0-04 A.

R(0kl)
R(hkl)

0-07 (including 0-23

H atom contributions)

57/BCSJ/X/0-2
See also

(*)

Main
I.

Vol. p.

M 213

C 7H 6

2 Na,

sodium tropolonate

Y. Sasada and

Nitta, 57/BCSJ/30/62

M
[C7

140s

[C,H 7 O s S]S]-

HO
7

Toluene-p-sulphonate ion in (hexahydrate)


a
b
c

its

Zn

salt

CRYST. *

1-39 (av.) 1-59

(1-32-1 -48)

^dW =
/_d*d 3 Z_d>d 3

113= 115

1-74
1

= =

112

d H,C

1-47
1-41

d* d*

Other data Zn-

(OH a =
)

2-09 (av.) (2-05-2 14)

1-42

OC.S. I (Q) position must be occupied Co-ordination around the sulphur

Z_ZaOZn
(errors in

~ 89

<~ 2-40 (intramolecular)

C-C

bond distances uncertain)

[C 6 5 3 S]-. Main Vol. p. 196. 0-15 [non-observed reflexions excluded]

by the metal atom atom is tetrahedral. Compare benzenesulphonate ion


57/AC/X/0-29
(*)

A. Hargreaves, 57/AC/10/191

C7 H8

o
symmetry:

Toluene
CH,

Average

C-H
1-11

0-02

l-39 2

0-005

1-51

0-02

l_aa 120

= / ab

Skeletal

(C,)

56/JCP/E/l (supersedes 53/OS/E/5 Main Vol. p. 214) F. A. Keidel and S. H. Bauer, 56/JCP/25/1218

[C7

H N]H
8

in

Benzylideneammonium stannichloride,
[C 6

CRYST.

H CH=NH
6

2 ] 2 SnCl 6

1-38 1-40
4

a5 a6

H,N
C.S. I (Q) for the unit [C 6

1-39 1-39

a'
b

= = = =

1-40 1-39
1-51
1-31

N(H)-Cli
N(H)-.Cl 2

= =

3-07

3-04

(errors uncertain)

M.S.
R(hk0)

The aldimonium group is planar. The crystal consists of [C 6 H 6 -CH:NH 2 ]+


0-192, R(h0l)

-CH:NH 2 ]J[SnCl 6 ] 2 cations

0-252, R(0kl)

and octahedral [SnCl.] 2 -

'

anions.
i

0-225

59/OS/X/0-1

C. Kung-Du, L. Chao-Fa and T. You-chi, 59/Acta Chim. Sin./25/72

C 7 H 8 OS
C,H8 N4
2

c7
,H 2
CHj
..I c'<>|

141s

Theophylline

CRYST. *

a1
a
I

el

u 1'*-/- H
1

v<<'

b1 62
c1

= = = = =

1-37
1-41

2 s

1-22

c*
e 8

1-19
1-40

= = = =

1-35 1-37 1-33


1-31

= 1-31 = 1-34 c = 1-38 c8 9 = 1-48 c io = 1-46 e (a = 0-010)


c
7

d1
d*

d*

d*
e

= = = = =

0-98 0-86 0-90 0-96 0-98

Id

U>

H
133-1

"

^a

O
Z.a c /.a 2 8
<;

/_ah 3 /_ah*

= = = /.flic' = /_aH^ =
2

122-6 121-8
112-7

104-2 126-5

= = ^A^ 8 = Z.iV = /.6 2e 2 =


2 7

/A

112-5
121-2

l_ch* /_ch 9

!20-8 121-8

= = = 3 = /A /_c i c 10 =
2

117-8 126-0 115-7 119-4


119-6

/A 10 = 121-1 102-0 /A = /A = 114-3


5 4

/A* =

125-5

125-1

Lc Lc Orf 1 Lc Lc 7 Lc c 9

V=

106-7 120-6

= = = =

118-4 134-9
117-7

0-5) C.S.

planar with the exception of C(c 9 ) which is 0-10 For values of intermolecular hydrogen bonds see original paper. 0-11 (average of projections and three layer-lines)
is

1 (CO The molecule

M.S.

(C,)

from the mean plane.

58/AC/X/0-42 (*) D. J. Sutor, 58/AC/11/83


CRYST. *

C7 H 8

Lactone of /? -Methyl (cw-ajS)muconic acid

V
HO
6 \ >-

<7

CH
-CH,

/H 20yC . a*
"

= = a3 = a* = a5 = a6 =
a
1

1-55 1-56
1-51

a2

i2 i3

= =
= = =

1-35

1-16(5) 1-48

1-52

i*
65

1-34
1-20

1-35
1-50(5)

0(H)---0
C.S.
1

= = l_b*a> = /.a^ 2 = 2 3 Z.a 6 = /J 3* 4 = 4 6 /. 6 6 = 6 Z.6 a =


/.i
1

*2

126-5 107-5
126-5

Z>

/.fc^ 1

108-5
106-0 111-5

= = 4 Z.a B a = l_a*a* = /_a & a 3 = /.a 3 6 3 =


4

109-0 106-5

l_a*a 5

129-0 119-0 111-5 101-5 109-0

124-0 127-0

/a 3a

2-71

(intermolecular)
It is therefore

M.S.
R(hkl)

(Ci) In the solid state the molecule forms a lactone ring.

suggested that in the free acid

the configuration about the a 5 = 0-20

bond

is cis.

59/OS/X/0-24 (*) H. Jaggi and W. Nowacki, 59/Cfa'n'a/13/109

C7 H8 OS

6-Dimethylpyran-4-thione
1-41
i1 62
c

CRYST.

i.C ay-^

1-42

HC
4
a

CH
5

1-34

= = =

1-38
1-37

Zlaia 2

ljL X C
/.CO 2
2a 3 B

1-66

= = =

1-35 1-48
1-47
(o-

HjC'
C.S.
1

y b^o' O
b*

C
fcl

.0 5

"CHj

0-02)

= Z.a s = Z.a a = l_aW =


/.flSfc 1

114 125 121 121 127 123 109

l_bH*
Z.A 24 /_b*a 6

= _ =

^a

116 122 111 125 122

M.S

Within the accuracy of the analysis the molecule is planar, symmetry 2m (C 2r ). A resonance structure is proposed, with the non-planar form contributing 68% to the electronic structure of
.

(C a )

R(hk0)

the molecule in the solid state. 0-18 0-16, R(0kl)

56/OS/X/0-17

(*)

J. Toussaint, 56/Bull. Soc. chim. belg./65/213

142s

C
2
:

S8

C,H8 S3

5-Dimethyl(thiothiophthen)
1-53

CRYST. *

a3

1-38
1-39 1-68 1-76

H 3 C-

-C^

' \c / c
a>

b1

"CH 3
c

H
as. m (Ct)
M.S.

2-35

zyi = lW-a % = /_a*a* = a 3 b* = = /_b c l_bh =


1
l

1204
118-2 120-6

119-4

93-5 88-3

mm

(C 2v )

Molecule planar within accuracy of analysis. Bond values confirm aromatic character of molecule, and establish the chemical formula.

0-07

M. Mann, R.

Bardie, C. Garbuglio

and

S. Bezzi,

61/OS/X/0-2 (*) 58/OS/X/0-3 Personal communication


See also

See also 58/JVafar/182/247

C7 H10 N4 O8 C

Theophylline hydrate
See

C 7 H 8N 4

12

2-Methylc/dohexanone

by C ^b

/CHj
CH
b

H 2 CT
H 2C

= = C-H =
a

1-24 1-54 1-09

CH 2
H2

0-02
0-01

/_ab

0-02

Ibc

/Jb
Z.cc

= = =

121-5

117
109-5

1-5

3
2-5

Methyl group equatorial

56/OS/E/2
C. Romers, 56/Rec. Trav. cAot./75/956

]2

Pimelic acid (high-temperature form)

CRYST. *

o
1

O
i

I/

r c

H2

I/
2

\o'

ay

\fe

c2

/ \z 2

HO
H2
a1
b1
c 1

C
H,
1-55 1-52

OH
/_an*>

y
zL

= = = = =
(Cj,

1-56
1-52

1-50

1-48
1-20

1-24
1-26

2a

O(H)- O

ow- O
es.
M.S.
1

= =

/_c 2 z*

1-34

2-68
2-67

Ay 2 z 2

110 115 126 114 120

/_aW
Z^bh 1

Lv x z x

111 116 121 118 121

ZVa

113

The molecule

does not possess a twofold symmetry axis (cf. low-temperature form, 214). The plane of the central carbon atoms (b^aH*) is 44 from the plane through 1 and 18 from c^z plane cfy 2 z 2 . The angle between the planes through the terminal carboxyl groups is similar to that found in the low-temperature form.
0-20

R{hkl)

58/AC/X/0-10

(*)

M.

I.

Kay and

Main Vol. p. 214 L. Katz, 58/AC/11/289

C 8 Ag 2 F 14 C
7

M
n-Heptane
0-007 0-003

143s

C-H
G-C

1-121

1-534

0-078 0-051

<A' 2 >*
0-007 0-003
S. Bartell

,/CCC /.CCH

112-6

109-8

0-3 0-5

R. A. Bonham, L.

59/JACS/E/4 and D. A. Kohl, 59/JACS/81/4765

[C 7

H N0
16

]+

in Acetylcholine

bromide
CH
3

CRYST.

CH 3

CH
[a*

n C H 3^2
'

V
O

-3

C>C- -CH

Extended form

(B)

3 5

H,C CH,
c.s.

CH,

The

unit

cell

contains
1

two

sets

of crystallographically independent ions,

and B, each

with symmetry

(C x ).
distinct configurations

M.S.

The two
is

ions

have

A and
,

B.

a quasi-ring structure in which bonds c 3 c l , a 1 , and b 1 are approximately coplanar and the C---0 distance x is 3 A. A similar ring structure was found in muscarine (C 9 20 INO 2 ). The other heavy atoms of the ion, except C(c 1 ) and C(c 2 ) are coplanar with the " ring ". B is an extended structure in which all heavy atoms save C(c 2 ) and C(c 3 ) are roughly coplanar. [The accuracy is limited by stacking faults in the crystal; nevertheless the unusual values found

for
I

some of the bond lengths and angles are probably


II

significant.]

A
/_cW
l_c*c
3

B
103 101 118 103 125 109 140 122 131
i 2a 2 b 2b 3

A
a*b*

B
123

a1
a1 b1

b*
b3
c
1

e* 3

c*

= = = = = = = = =

1-59

1-60
1-53

1-56
1-61 1-61

1-59
1-57

/A*
/jcW
/_ch 3

1-30
1-47

1-26
1-49

/A

1-44
1-46 1-48

1-50 1-56

^cW
/_aW l_bW

1-54

= = = = = = = = =
0-18

117 100 118 117 107 107 113 142 132

= = =

107 122 121

120

45

(errors uncertain)

R(h0l)

0-15;

R(hk0)

0-15;

R(hkl)

59/ACS/X/0-1 H. Sorum, 59/ACS/13/345

C8 Aga F14

Silver perfluorobutyrate (dimer)

CRYST.

A,
F,C,-C

\ C-C

F7

Ag---Ag

2-90

0-02

'V
C.S. of dimer

-Ag

(errors uncertain)

2 (C 2 )

The

central

R=

0-16 (structure dominated

eight-membered ring has approximately 2/m (C 2ft ) symmetry. 56/JACS/X/0-3 by heavy atoms) A. E. Blakeslee and J. L. Hoard, 56/JACS/78/3029

144s

C 8 H 5 MnO,
cpc/oPentadienylmanganese (i) tricarbonyl

C.H,MnO,
It is

shown that the cyc/opentadienyl ring has C B symmetry, and the tricarbonyl group C 3o symmetry. These symmetry axes are coincident, and they pass through the metal atom. 59/OS/M/l J. K. Tyler, A. P. Cox and J. Sheridan, 59/Mturejl83/U82 [C 8

]-

num
1-39
**

nydrc>genp hthalate

CRYST

1-39 1-35 1-35

1-40
1-38
(<7

= a8 = 6* = b* = b* = b* =
a7

1-55 1-53
1-17

1-24
[1-25]

1-24

0-03)

= 118 = [120] = 123 = 118 5 Z<J a 8 = 120 Z.aW = 121 ^a* = 122 l_cfl<P = [118]
/_a x a i /_a 2 a 3 /_a 3 a* /_ a*a*
(o-

= = = /_ aW = 7 ,/> a = /.a'* = l_ bH* = /_bW = = 5)


/_a s b 3 /_b s b* /_b*a a
1

121 126 112 123


[116] [120]

127
[113]

C.S.

M.S,

(CJ The benzene (a 1 b 1 b 2 ) and


apart.

ring

and bonds a 7 , a 8 are coplanar. The two carboxyl groups are inclined at 65 at 2 1 (a 8 6 3 4 4 ) to the plane of the benzene ring. The phthalate ions are not hydrogen

bonded, except for a possible intramolecular hydrogen bond between two oxygen atoms 3-08
-!5

57/AC/X/0-9

(*)

Y. Okaya and R. Pepinsky, 57/AC/10/324

C8 H8

Phthalic acid
1-37

CRYST. *

a" a3

1-40

0(H)0(H)-

O = o =

2-68 2-68

/_a>cP /_a 2 a s

= =
= = = = =

1-40
1-37 1-49 1-30
1-22

a* a5
b1

l_a 2 a 3 /.a 3 a 4 /_a s b l


l_cfib*

6*

/_bH*
c.s.

120 117 123 120 120 115 122 122

M.S.
R{hkl)
:

The molecule
=

is

approximately planar with the exception of one oxygen atom.

-17

57/OS/X/0-11

(*)

W. Nowacki and H. Jaggi,


*-8"6^2

57/. Am./109/1957

H
If

2'-Bithienyl
a 1-480
b

-C

1-717

l_cb

d
1-08

e
1-

4C.

V
/

/
1-08

g
1-357

92-02

Z_ba 120-1

H was assumed that each ring is planar and has a plane of symmetry perpendicular to the ring and passing through the S atom. The bond a is assumed to lie in the planes of both rings. The angle between the planes is 33-8 at equilibrium, but it is thought that the rings rotate so that this angle varies between 33-8 and 85.
It
1
(

C i)

58/ACS/E/3 A. Almenningen, O. Bastiansen and P. Svendsas, 58/ACS/12/1671

C 8 H 10 N 4 O 2 ,H*O
CH.
HC
H H
cKcJoOctatetraene

M
l

145s

CH

/ C H
42m (D id)
[C 8

0-005 1-090 Vibration amplitudes also recorded.

= = C-H =
a b

1-462

1-334

0-001 0-001

/_ab

Z.CCH

= =

126-46 118-3

0-23 5-9

Main Vol. p. 216) 57/JCP/E/4 (supersedes 54/OS/E/7 O. Bastiansen, L. Hedberg and K. Hedberg, 58/JCP/27/1311
3
;

H Ag]NO
8

cycioOctatetraenesilver nitrate
a1

CRYST. **

\i
HC-Y-CH

2-46
2-51

HC>CH

2-78

2-84
HC.,

(o-

0-027)

-K
O
'
.'

a"

3-17

ch .-?;
c

a
b1 b2
c

3-29 2-36 2-43


1-24
1-42 (av.)

HC

\CH
HC\-CH
\ v

HC CH

C-C

^C-C-C

126

= (*= =
(a
(o(or

0-019) 0-025)
0-037) 5)

C.S. T (Q)

The
iJ

9>c/ooctatetraene molecules

chains via the Ag atoms. Bonds a 1 , a 2 , b 1 0-112 (3-dimensional data)

have the 4m (D 2d ) " tub " form, and are linked in infinite and b 2 are approximately coplanar. 59/OS/X/0-16 (**)
See also

58/JACS/X/0-4

F. S. F.

Mathews and W. N. Lipscomb, 59/J. Phys. CAem./63/845 S. Mathews and W. N. Lipscomb, 58/JACS/80/4745
CRYST. *

>

,H2

ch 3
C I0
|

Caffeine
a
s

o^

^c^
,1 1

N e-

^ ^C
1

V \e<"

a2
5

b1

c- H

b2
c1
c c
2 3

cl

= = = = = = = =

1-32

1-44 1-26
1-19
1-42

1-35
1-42
1-31

CHj
/_b 2 c l /_b 2 c 2

= = = c c = 9 = c 10 = c c 11 = d =
c*
f6
1

1-34
1-32
1-41

1-36 1-48

1-50
1-47
1-15

(a

71 0-017) '

= = = /.aV = 2 = l_a b ^aV = /_a 2 c s = Z.bh =


/_a x a 2

119-9

/_a\* /_a\*

121-4 110-9 107-2 126-4 132-8 115-8 118-4

/_ch 2 /_ch s l_ch


/_c 2 c 3 /_c 2 c 11

= = = = = = =
=

122-7

124-1 112-9 127-6 112-0 122-8 117-9

/ch i
(a

127-2
1-0)
7

= = cH = = /_c 6 c /.c 6 * 11 = /_cH = /_c\^ = /ch* =


/_c 3 c 10

119-2
105-7

/_ch 5 /_ch 6

112-3 135-3 103-4 127-5 112-2 128-7 120-3

C.S.

(CO

Molecule assumed planar


lengthened,
a1
is

(C,).

Comparison with theophylline shows

<r

and a 2

to

be
(*)

shorter than in uracil.

R =

0-146

58/AC/X/0-16

D.J

Sutor, 58/ AC/1 1/453

146s

C,

C 8 H 12 CdNS 4
cryst. *
/_a*a 3
/.a 2 * 1
/_a^a z

C8 H18 CdN6 S4

Bisethylenethioureacadmium thiocyanate
a1
a*

=
(cr

2-60

=
= = = = = =

95-1
0-8) (a 93-2

=
= =

0-01) 0-02) 0-03)

= =

fl

=
(a

2-73
1-74
1-31

H,C

~~NH
\

H2 C ^-NH
,

b
1

=
(ct

2-6) (a 93-2
0-5) (a 95-0
(o-

ft/

HN

H 2 C\

=
=

c -i-C.6

=
(a

/.a 1 **

^.S

tf'NH

^S
/o'

=
=

0-06)

C-^^ei
P. S C

=
(cr

1-47

^V
l_bc

0-8)

78-4
5-9) (a 125-9 2-4) (a 114-3
(o-

V^ ^
.NH
^ / HN ^CH
2

=
(cr

0-04) 2-53

N\

= =

0-13)

.NH

S^
2

/ =1-19
(a
0-10)

/_cd

= = = =

3-2)

/ HN -CH

g
h

=
(a

1-55

/.A*
/_dh

= = =

109-1
(cr

= =

0-05) 0-07)

3-2)

=
(cr

1-57

101-2
(cr

3-0) 9-0)

Lfg
C.S. T (Q)

165
(cr

Octahedral co-ordination of cadmium, with two bridging thiocyanate groups giving square planar configuration and substituted thioureas at apices of octahedron. Thiocyanate
is

non-linear.

R(h0l)

R(hk0)

= =

0-165, R(hll) 0-232, R(hkl)

= =

0-109
0-151

L. Cavalca,

M.

Nardelli

60/AC/X/0-2 () and G. Fava, 60/AC/13/125

C8 Hla N4 Os

Caffeine hydrate
See

C 8H 10N 4O 2,H aO

cs Hi2C>2
o
,L

Dimethylketen dimer (2:2:4: 4-tetramethylcjdobutane-1


:

cryst.

3-dione)

ai

H,C

^C

/ \
i

C^

a'CH,

61

42

= = =

a2 1-58

1-49

/_bH*

^a
/_bh

= =

89-5
111-0

1-54

=138-0

(errors uncertain)

O
C.S. 2/m (assumed), 2, or m M.S. Although a molecular symmetry of 2/m (C ih ) was assumed in the investigation, calculations show that distortions up to, but no larger than, about 0-05 from the planar ring are possible.

R~0-18
P.

56/JCS/X/0-4 Main Vol. p. 218 H. Friedlander and J. M. Robertson, 56/JCS/3083

CH 14 N 4 NiQ 4

Cg
oc-Methylacrylic acid dimer

M
= " i1 =
fli

147s

C8 H12

O
C
/ C

-HO

\,2

V
u

/ H-C

/*>'

OH

V A

,f T H

1-44
1-52

"3

0-03 0-02
(ass.)

a2
42

= =
2

1-36 (ass.)

1-22 (ass.)

1-36

0-03
(ass.)

<;

=1-08

C-H(methyl)= 1-10
Z.a c /.a 1 * 1 /_a 2 a a

</

=
i
1

2-75

\- Hj

^a

a2

\
The
trans-model
that all carbon

2 Z.4 *

= =

0-04 120 (ass.)

125

(ass.)

= = =

120 120 120

(ass.)
(ass.)

was used. It was assumed that the two molecules are linked by a double hydrogen bridge, and oxygen atoms in the dimer are coplanar, and that the two bonds d are coaxial. 59/BCSJ/E/4
T. Ukaji, 59/BCSJ/32/1270

Cg H14 CuN4

Copper(n) dimethylglyoxime
k

(at

140c)
/.a*

cryst. **

0--H---0
H3

C^
1 1

a
A
3

= =

d
*
i

\
\

/
Cu

<r
c
1 3

/ = g =

H C
3

k
.

7
(ct

O H

= = = = = = = =

1-94
1-25
1-51

1-34
1-47

= = /> = A_af = Z.* =


/_ab

80
117 113 124 122

2-53 n 2-70
0-04)

C.S.

(Cj)
five-fold co-ordination.

The copper has


with a Cu-0 of the residues
i

distance of 2-43 is 21-7.

to

It lies above the plane of the four nitrogen atoms a molecule above. The angle between the planes

0-12 (three zones)

59/AC/X/0-1
E. Frasson, R. Bardi

(**)

and

S. Bezzi,

59/AC/12/201

C8 H14 N4 Ni04
O-H-O,
/

Nickel dimethylglyoxime

CRYST. **

H ^c

^^- \ ,2
1 |

xN
/
2

y
'v e

,M^ CH
c
I"

\f

a
*
c

/ c ^. ^ N^ HjCT
.

eV ^- C vi

</
3 J

N^5
1

^CH

= = = = =

1-85

(o-

1-29

(a
(o(o-

1-54
1-30
1-85

//

0--H--0
/.a 1 * 1 /.a 1 * 2

0(H)---0

0-015) (a 2-40 (cr == 0-021)

= = = = =

0-015) 0-028) 0-031) 0-028)

/=
g
A
t

1-35 1-53

(o(o-

= = =

1-50
1-36

(a
(a

= = = = =

0-023) 0-033) 0-033) 0-023)

laf
l_fb

= = = =

83-1 96-9
122-9
119-7

/> = ^^ =
l_gc

117-4
124-5 124-0

/.'A

/.W
/_cd

= = =
==

125-2 124-9 110-0 117-6

/_ie

/> =
Z.OON(/)=
/.OON(j)
(D 2ft )

124-4 118-0

99-0 96-8
(**)

/> =

111-5

/Ji

C.S. 2/m (C 2h ) (preferred), 222 0-124 (3-dimensional data)

(D 2 ) or 2 (C a )

M.S.

mmm

59/JACS/X/0-5

Recalculated from 53/AC/X/0-3 and 52/JCP/X/0-1 Main Vol. p. 218 D. E. Williams, G. Wohlauer and R. E. Rundle, 59/JACS/81/755 L. E. Godycki and R. E. Rundle. 53/AC/6/487 R. E. Rundle and M. Parasol, 52/JGP/20/1487

148s

c8
4

C 8 H 14 N 4

Pd

C8 H14 N4

Pd
see

Palladium dimethylglyoxime
nickel

CRYST. **

For diagram
a
b
c

compound above.

1-99
1-31

(a

d
e

= = = =

(a
(o-

1-47
1-31

(a
(o-

1-93

= = = = =

0-020) 0-038) 0-041) 0-037) 0-021)


(o-

/ 5 = h =
i

1-33

1-54
1-55

(P (*
(-

1-37

(*

= = = =

0-031) 0-044) 0-045) 0-031)

0(H)---0
/.a 1 * 1

2-59

== 0-030)

/a 1 * 2
l_af

/_fb

/ai

121-0 Z_bg C.S. 2/m (C 2ft ) (preferred), 222

= = = = = =

80-4 99-6
120-7
124-2

Age
/_bc

/dt

IM
/.erf
(Z> 2 )

115-1

= = = = =

125-3
113-7 122-5 123-3

114-2

= = /rfe = /OON(/)= /OON(J) =


l_d%

120-9 122-5 116-6

lie

99-7

97-6

or 2 (C 2 )

M.S.

mmm

R=

(D 2 h)

0-065 (structure dominated

by heavy atom)

59/JACS/X/0-5 (**) D. E. Williams, G. Wohlauer and R. E. Rundle, 59/JACS/81/755

C8 H14 N4

Pt
see

Platinum dimethylglyoxime
nickel

CRYST. *

For diagram
a*
b
c

compound above.

1-93
1-27

1-57

/a 1* 1 = /a 1 * 2 = /a 1 * =

d
e1

1-38 1-95
1-31

1-46
1-47

/y = = = = Age
Lkf /Js

83 97 120 134 106 126 121

/be /cd / ch /hd /de 1


/di
/_eH

= = = = = = =

113 117 126 117 115 110 135

1-24 3-03 OH---0 3-23 Pt---Pt C.S. 2/m (C 2 ), 222 (D,), 2 (C 2 ) Molecule planar: symmetry 2/m (C 2ft ). The co-ordination around the platinum atom is octahedral, because the molecules lie with planes parallel and with the platinum atoms in a line. The OH---0 bond is significantly shorter than in C 8 14 4Ni0 4 (M218) and in

H N

R=

(59/AC/X/0-1). 0-07 [Structure dominated by heavy atoms]


4

C 8H, 4 CuN 4

59/AC/X/0-35

(*)

E. Frasson, C. Panattoni and R. Zannetti, 59/AC/12/1027

C 8 H 24 Cl 4 N 2 Zn
[C8

M
hydrobromide
a1

149s

18

NO]+

in ^-Conhydrine

CRYST. **

a*
a3

H 3 C-

Hj

a*
a5

ae a7

H2

Nr C<\0<
H

(cr

~ 003)

= = = = = = =

1-558 1-486 1-520 1-506 1-540 1-475 1-527

b1

i*
c

= = =

1-462 1-538 1-426

-OH

= ^aW = l_a*a 6 = /a 6* 8 = ZflBa* = ^a 6c = ZV = ^a 7A a = l_bH = /.^a* = /Pa 2 =


/_a*a 3
l

l_aW =

113 116 113 114 114 112 113 103 110 113 114 110

(a C.S.
1

~3)

(C t )
configuration of i/j-conhydrine

The The
R(hkl)

was confirmed independently of the chemical evidence.

OH and the propyl groups are trans to each other and in equatorial positions relative to
H.
S.

the chair-shaped, saturated ring. 0-11

59/OS/X/0-21 (**) Yanai and W. N. Lipscomb, 59/Tetrahtdron/6ll03

C8 H18 N6 NiS2

2 :2' :2"-Triaminotriethylaminenickel(n) isothiocyanate

cryst.

NiN(CH 2 -CH 2 -NH 2 ) 3 (NCS) 2


C.S.
1

Ni-N
four

2-1

(Cj)

(errors uncertain)
is

M.S.

The amine
is

quadridentate,

all

further co-ordinated to the


is

N atoms being co-ordinated to the same Ni atom which atoms of the two thiocyanate ions. Each Ni-N-C-S
58/OS/X/0-7 D. Hall and M. D. Woulfe, 58/Proc. Chem. Soc/346

system
R(hkO)

approximately linear.

0-15, R(h0l)

0-19

C8 H20 I 7 N
The dimensions
in Section A.

Tetraethylammonium heptaiodide
of the
[I 3]~

ion

and

I2

molecule in the crystal are given under

I2

and

[I 3 ]~

Cg H24 CI4 N2 Zn
Zn-Cl

Tetramethylammonium tetrachlorozincate

cryst. **

[(CH 3 ) 4N] 2 [ZnCl 4 ]

C-N
ZClZnCl

Z.CNG

= = = =

2-245, 2-243, 2-240

0-006

1-521, 1-579, 1-549, 1-539, 1-557, 1-546

0-019

109-1, 111-7, 108-3, 110-4

0-22

109-9, 109-3, 109-4, 109-4, 108-3, 109-6, 109-8, 109-7

0-97

C.S. m (Cs ) for each ion 0-155

59/AC/X/0-18
B. Morosin

(**)

and E. C.

Lingafelter, 59/ AC/12/6 11

ISOs

C 8 H 24
Si 4

Si 4

C8 H24

Octamethylc^c7otetrasiloxane, (C2

H OSi)
6

CH

o
\

ZSiOSi
140

57/BCSJ/E/l

Main

Vol. p.

M 220

CH 3 M.
Yokoi, 57/BCSJ/30/100

C8 H28 N4 Si 4

Octamethylcj'c/otetrasilazane, (C2

H NSi)
7

/
Me 2 Si
I

HN SiMe

NH
I

57/BCSJ/E/l supersedes 53/JACS/E/4

Main

Vol. p.

HN

M 221

MejSi

/ \ NH

SiMe 2

M.

Yokoi, 57/BCSJ/30/100

C9 H6 C1N
H

2-Chloro-l -aza-azulene
c
_i C vo*
o7

CRYST.
a
1

a1
.

a2

y /
HC
HC
l_a
la 2

a3

a4
C1

aB a8

^
C*

= = = = = =

1-36

1-54 1-54
1-35

a8

a9
bl b2
e
(errors uncertain)

1-36
1-35

= = = = = =

1-55 1-33 1-48

1-49
1-31

1-64

[recalc.

by O.K.]
/_b x b 2

l_cfia*

/a 3a 4
^a*a s
l_a 6a* ^fl 6 a 7
C.S.
R(h0l)

= = = = = =
1

127-9 124-2
125-3

132-6 138-6 118-4

= /_aW = = l_a*c Z* c =
./aSa 9
J

Za 7 8 = Z 6 a 8 =
<*

111-4 129-0 102-9

= =

105-3 118-4 108-4


133-0

l_bW =

IbW =
l_a

111-4 124-6 124-0

(CO
0-18, /?(A/ 0)

M.S. [No

details given]

0-23

59/BC2SJ/X/0-2 C. Tamura, Y. Sasada and


I.

Nitta, 59/BCSJ/32/458

CHO '9 a

151s

C9 H6 CrO s
.

Benzenechromium tricarbonyl
,

The benzene ring is shown to have symmetry C 3v or possibly C, and the tricarbonyl group to have symmetry C Sv These symmetry axes are coincident, and they pass through the metal atom.
(I) J.
(I) 59/OS/M/l K. Tyler, A. P. Cox and J. Sheridan, 59/JVater/183/1182

CRYST.

.
-

(* \
!-:

;;;-cr--c

c' / 'A c
c

a
b

(a

= = =

2-25 2-95
0-05)

l_bb /_bc
(errors uncertain)

= =

90
180

'-"

Preliminary report establishing stereochemistry.

o
C.S.

(C)

M.S. 3m (C 8 )
is

The plane

of the benzene ring

parallel to that of the

oxygen atoms.
(II) P.

(II)

59/JACS/X/0-7

Corradini and G. Allegra, 59/J ACS/81/22 71

C9 H6

l-Oxa-azulen-2-one
H

cryst.

7
HC

4/

X! b'O
C-"^ \b*
o7

a1 a2 a3

c-O

C_ /a' h^Tt-c
H

>-C
h

/,

a* a5

= = = = =

1-40
1.35 1-39

fl

ai a8 a9

1-36 1-43

(a

= = = = =

1-36
1.41

b1

J2
b3

1-35 1-39

(a

= = =

1-35 1.35 1-23

0-012)

0-018)

Z* 1 * 2 = Z* 2* 8 = Z 8 4 = Z* 4* 5 =
Zaa 8
C.S.
1

127-6 130-3 129-5 128-5 126-4


(C,)

Za 6 a 7 = Z" 7* 1 =
(a

130-3
126-9

0-7)

Z* 7 * 1 Z* 1 * 2 Z* 2 * 9 Z 9 8 Z" 8 "'

= H 5" = 074 " = 108-0 = 111-1 = 102-8


"

The y-lactone is planar, m (C,), with an average displacement of 0-024 A. confirmed. The bond values indicate, however, that the molecule is not a simple y-lactone but is a resonance hybrid. A comparison with theoretically calculated bond The molecule has a large electric dipole moment: and the seven-membered lengths is given. ring is probably positively charged. 0-22 (I) 59/BCSJ/X/0-4 (*) 0-10 R(0kl) [Accurate, low-temperature work] i?(M0)
The molecule
formula
is

Compare

(III)

See also (II) 59/BCSJ/X/0-3 56/OS/X/0-4, (IV) 56/OS/X/0-27 (Azulene) and (V) 57/BCSJ/X/0-2 (Tropolone)
(I)

and

(III) J.

Y. Sasada. 59/BCSJ/32/171 and 165 M. Robertson and H. M. M. Shearer, 56 'Nature/177/885 (IV) Y. Takeuchi and R. Pepinsky, 56 1 Science 11211126 (V) Y. Sasada and J. Nitta, 57/BCSJ/30/62
(II)

152s

C.H^NO,
Nitromesitylene
i

C9 Hn NOa
H.C
2 3
:*

CRYST. *

8
i

= a *= = a5 = = a* = = = =
fl

1-36
1.41

*
c

= =

148
1-22

/a 1 ** =
l_a*a 3 /_a 3 a*

1-37
1-51

1-50

(ct

~ 0-02)

M'= Za a'=
2

= = /.a^ 6 =

A'a 8 =
b,

112 125 116 130 127 121 122

/_aH

115

2> =

122

ZA

=117

(average of chemically equivalent bonds and angles)


G.S.

(CO The nitro-group, which


1

is

planar,

is

rotated through 66-4 about

The benzene

ring

and
(*)

methyl groups are coplanar.


R(hk0)

0-17, R(0kl), R{/,01)

0-09

[number of reflexions observed small]

59/AC/X/0-23
J. Trotter,

59/AC/12/605

C9 H12 Oa

Quinol-acetone
OH

molecular compound
1-40
1-41

CRYST. **

a
c

H 3C

'>Hh,

= = d = e = (a =
b

/_aW
/_ab

2-74
1-29
1-51

/Jc
l_a*a*

Ijd

0-02)

Z^

l_*W

= =

122 118 117-5 120 114-5 117-5 125

C.S. 2 (C 2 ) for acetone; I (Q) for quinol Infinite chains of alternate quinol and acetone molecules joined by hydrogen bonds. 0-12 (part three-dimensional data) 59/AC/X/0-42 (**) J. D. Lee and S. C. Wallwork, 59/ AC/12/2 10

C9 H14 N3

Cytidylic acid b [Cytidine 3'-phosphate]


a1

CRYST. *
122 116 125 119 96 113 107 112 105 116 110 116 110
Z.a
5

NH,
el

a2
a3 a4

c>C.a>

N
c3
l

CH
2

a8 a6
A1
A2

\b^O^\ ci
o5lCH-HC*S

b3

b*
6s

Od
HO'
d
3

OH

= = = = = = = = = = = =
(a

1-36 1-39

c c e c
<:

2 3

1-56 1-60
1-56
1-52

4
5 8

1-23

d1
rf </

1-40
1-43 1-47 1-46 1-39

2 3

d*

= = = = = = = = = =

1-36

1-38 1-34
1-40 1-35
1-45

1-48
1-52

1-54
1-60

-fT <H
O
H

zya = = Za^ 5 = Za^ 1 = Z.a 3 a 4 = /.a 3 * 2 = /.a 3 * 6 = ,/a 3 c 6 = ,/a 4 a 8 = Za 4* 2 = Z* 46 3 = /_a 5a = Z.a 6 A 3 =
2

b5

= = = = = = = = = = = = = = = =

/.a 1 **

/a 8 * 4 =
/_a*b*

101 113 111

/_bh 3 /_bh 3

/JW
ZA 8 6
Z.b
e

ce

123 121 121 114 111 122 118 120 125 119 115 112 110 108

/_ch*

</^ 6
/_c 2 c* Z_c c /_c*c*
3 4

0-02, estimated)

Z^ /_dW
3

l_dW
/rfV 3

(o

2, estimated)

C.S.

(Cj)

jV-glycosidic linkage is /S. C(a 3 , a 4 ) is 0-5 out of the plane of the four other atoms of the sugar ring, so that 0(6 2 ) is approximately in this plane. The pyrimidine and sugar planes are approximately perpendicular.
jR

The

0-11

59/ACS/X/0-3

(*)

E. Alver and S. Furberg, 59/ACS/13/910

[CH 20 NO 2 l+
[C 9

M
in c/c/oNonylamine
NH,

153s

20

N] +

hydrobromide
H

CRYST. **

Molecule

A
Torsion angles

Molecule

B
Torsion angles +45 a

C-C
/jab

(av.)

1-53.

C-C( av.) =
/_ab
/_bc

1-54.

=116

/be =117 /cd = 124 /de =114


/_ef

=121

Z./*=
/_gh
Z./ii

Zia
/.

/_za
(a

= = = = = =
1

119 117 112 112 105 103


115')

= = c = d = * = / = g = h = =
a
b

73 65 +67 +48 -94 +86 104 +43 +84

led /de Aef Ifg Z*


/>'
/_ia

z.
/_za
((7

= = = = = = = = = = = =

118 117 117 120 116 111 113 119 117 110 104
115')

= c = d = e = / = g = h = =
b

95 +95 -104 +26 +90 -61 81 +78

C.S.

(C,)

M.S.

The asymmetric unit consists of two, crystallographically independent molecules A and B. They are conformational isomers, differing in the position of attachment of the amino-group. The jjin-skew conformation predominates, with torsion angles ranging from 25 to 104.

R{hkl)

=
20

0-13

60/OS/X/0-3 (**) R. F. Bryan and J. D. Dunitz, 60/Helv. Chim. Actaj4ajZ

[C9

H NO

]+

in Trimethyl(tetrahydro-3-hydroxy-2-methyl-5-

CRYST. *

furyl)methylammonium iodide (muscarine iodide)


H 3C 9
b

H3
1-53

\V
la

1-54
1-52
,4

^CH^
CH 2

1-53
1-51

HC-^-CH CH
C.S.

J'

= = P = b* = c1 = 2 = c c3 =
b1

1-46 1-49
1-52

IbW =
/_bW =
/_b*b*

b2

1-48
1-47 1-47

/JaW =
./Pa 1

= =

1-44

/jxW = ^a 2a s =
la*a*

(a

O(H).

= =

0-08)

115 109 106 105 113 110 104 106


(a

Za 3 3 =
Zc 3
fl

3-57

= ^a 4a 5 = /.a 8 * 1 = lc l a* = leh* = IcW = / c 2a 2 =


4

109 110 116 114 110 109 110 106

6)

H3C

OH
, )

M.S

The tetrahydrofuran ring is not planar, C(a 2 a 3 ) deviating significantly from the mean plane. The chain b^Wa 2 is planar within 0-06 A and 0(c 3 is only 0-05 A from this plane. C(i 1 )
approaches Ofc 1 , c 2 ) to within 2-87 A, forming an internal " ring was observed in the acetylcholine ion (cf. 59/ACS/X/0-1).
".

A similar

" ring " structure

0-08 (including iodine)

57/AC/X/0-7
F. Jellinek,

(*)

57/AC/10/277

154s

C in
c10

Cxo^g
b
e

Naphthalene

CRYST. **
/_ab

= =

1-361
1-421

(a
(<r

f =

1-410 1-425

(a
(a

= = = = =

0-004) 0-003) 0-006) 0-006)

/_df
/_ef

/_fa

= = = =

12031'
121 32'

(a (a (a (a

11914' 12015'

= = = =

10') 19') 10')

15')

Deviation of final atomic co-ordinates from the main molecular plane a,b= 0-0Q0 c,d= -0-007

a,f= +0-005 d,f= -0-004

b,c

+0-007

G.S. T (Q) M.S. (Z) 2ft ) The displacements of the atoms from the mean molecular plane are possibly significant. Some slight buckling might be expected since twenty-eight short interatomic distances were found between one molecule and its neighbours. The packing arrangement is very similar to that in anthracene. No significant difference was found between chemically equivalent atoms; and averaged values corrected for rotational movement of the molecule are quoted. 0-12 Refinement of data by Abrahams, Robertson and White 49/AC/2/233

mm

57/AC/X/0-24
D.

(**)

W. J.

Main Vol. p. 224 Cruickshank, 57/AC/10/504

CuHgCli
As a
R(hkl)

1:2:3: 4-TetrachIoro-l 2 3 4-tetrahydronaphthalene


:

cryst. *

changed without

result of partial three-dimensional analysis the co-ordinates of significant changes in bond distance values.

some of the atoms were


(*)

0-25

56/OS/X/0-18

Main

M. A.

Lasheen, 56/Proc. Math. Phys.

Soc.

Vol. p. 224 Egypt/5123

C,

HN
8

2:2'-Bipyridyl
H

cryst.*

"^C^
s
|

fll

a2
.

,2

a3 a*

J.

N-"
fr'l

"^CH
|"
2

= = = =

1-41

a6
b1 A2

1-40
1-37

= = =

1-50 1-37
1-35

/jaW =
/_a 2 a 3 /_a 3 a l

118-3 119-7 118-5 !24-3

/_bH*

116-7
122-5

h37

L^

= = =

/>V = />V =

ng.jo

HC.

XH
H

C.S. I (C{ )

M.S. 2/m (C 2ft )

Molecule planar with maximum displacement of 0-014 Nitrogen atoms trans across a 5 .
L. L. Merritt, Jr.,

A for C(a 3

a*)

-22

56/AC/X/0-26 (*) and E. D. Schroeder, 56/ AC/9/801

C 10 H 8 O
C 10 H 8 N4 O 2
trans-4

C 1(
:4'-Azopyridine N-oxide

M
1-38 1-36
1-35 1-37

155s

CRYST. **
1-35
c
((7

3*
a'

= = =

b*

1-36
1-42

b*

d
{a

0013)

= = = =

1-28

0-011) 1-23
0-015)

H
o2
,1

'N<*

XH

0-012) 121-3 34 /_a 3 a

120-3

/_bh lb*c
Z_a*b 3 /.a 1 * 3

121-4 119-6
125-2 116-9 113-3
0-55)

HC
H

,N.

117-9 119-9 119-0 121-6

l_bH
(cr

C.S. T (Ct )

M.S. 2/w (C 2 ft).

Planar, with

There

is

maximum displacement of the nitrogen atoms of the azo-bond by 0-033 A. no evidence of quinonoidal configuration in the pyridine ring, cf. the nitro-

derivative,

C sH 4No0 3

S(AJW)=0-15

59/AC/X/0-7

()

E. L. Eichhorn, 59/AC/12/746

Q.H..O
ft^>

j3-Naphthol

CRYST. *
1-37

*JL>*s" r
^c
(I)

jt,OH

a
J

g\

= = =

1-40
1-41

1-36

r~
l_ab
/.</
=

= 0(H)--0 =
0(H)---0
126 114 123 118 120 123 123

= = / =
d
e

g
h
i

1-45 1-38

= =

1-42
1-37

j
k x

1-45

= = =

1-35
1-42

1-39

2-79 (intermolecular)
2-72
(II)

4c =
=

/d* =
Ztf = Li* =

/>

= Z</ =
C.S.
1

121 118 123 118 121 118 119 118


(C,)

Afg = ZsA = /At = /t/fc = Zy = l_ed = /_ ax =

Za*
/_bc
,/crf

l_dk

Ztf ja
/_ke

Z/
cell,

= = = = = = = =

121 118 123 117 122 120 122 116

LJg= /_hi =
Z*A
,/*

122 122 121 117


121 118

Zl7
,//

=121

l_ax

= =

There are two non-equivalent molecules in the unit


angles, are given.

Average distances, but separate

The mean
for for

and C atom C atom gh).


;

(the maximum is 0-059 deviation from planarity for molecule I is 0-032 (the maximum is 0-053 the mean deviation for molecule II is 0-029 //')

A A

RihOl)

0-13, RIOkl)

0-11 (non-centrosymmetric structure)

58/AC/X/0-20 (*) H. C. Watson and A. Hargreaves, 58/AC/11/556

156s

C 10
5-DimethyIphthalic thioanhydride

Ci

HO
8

CinHoOoS

CRYST.

1-41
,2

a8

1-42

1-35 1-38
1-42

a9 o 10
b1 *2
c1

1-36
,?

1-54

c*

= = = = = = =

1-53

1-48 1-50
1-85 1-83

/_a x a? /_a*a 3 Za 3a 4 /_a la & /.a 5 a

= = = = =

119 121 119 121 119

/_a*a}-

= =

121 120 121 114 114

^aW = AaW =
4 9 Z.<z a

Z 4a 10 =

1-18
1-17
(errors uncertain)

c.s.

(C,)

M.S.
R(0kl)

The molecule was assumed


=
0-16, R(h0l)

to

be planar in the calculations.

0-26

56/AC/X/0-8

W.

T. Eeles, 56/AC/9/365

C10 H9 N
H

2-A -Aminoazulene 2
c
_i- c

x*
c4
H

1-40

o5-C

c
I 1

V'
C-^-NHj
H
Z. <i 6 7 Z<* a
6 6

1-39
,3

HC
.

1-39

1-39
1-41

c -^ /> C oil

= = a8 = a9 = a 10 =
a a>
114-9 107-0 129-0 123-7

1-38
1-51

a 11
b

1-39
1-38

1-39 1-37 1-37

(errors uncertain)

Za Za 2a 3 =
1 3 Z.a a 4 /_a*a* C.S. R(hk0)

==

126-9 133-8 123-3 135-4

= =
1

Za'a 8

Za 6a 8

= = = =

124-2 129-6 100-3 130-1

= = l_a*b = la^b =
/_a*a /_a 9 a 10

109-4

124-8

Z.a"a 7

ZaV

= =

108-4 126-8

(C t )
0-18

59/OS/X/0-22
Y. Takaki, Y. Sasada and
I.

Nitta, 59/J. Phys. Soc.

japan/Upi!

QoH^CoN,
a
CH-^CH

a-Dipyridinecobalt dichloride

CRYST.

y>CI

CH . C
CH-CH

HC

CH
6

C,

O^c'o^N,' / a \
lci
CI
,1

\ H /

= = c = d = e = / =
a
b

1-30

y
**

1-44
1-35 1-39

= =

j-

**

= =

2-49 2-14

j>y

= =

85-5

*y = *V =
*2y

90-2 89-8 94-5

1-40
1-31
(errors uncertain)

C.S. 2 (C 2 )

Octahedral co-ordination round Co;

polymeric planar chains

lattice

of

Co and CI

atoms.

57/AC/X/0-6
J.

D. Dunitz, 57/AC/10/307

C 10 H 10 Cl 4 GeN 2
QoH^CljCuN,

C 10
Dipyridinecopper dichloride

157s

CRYST.

ci

a
rf/

1-32

CH-CH f
b

1 2

CI

I--'

,CH-CH
x

b
c

1-40
1-35

hc
c\

;*-^v<CH-CHCH /
/
yl
\

= = =

2-28 3-05
2-02

yy =
x iy i x iyi

88
90-1 90-2

d
e

1-45 1-35 1-39

*2y
(errors uncertain)

= = =

92

CI

C.S. I (C.) Distorted octahedral co-ordination round

Gu two atoms and two CI atoms are in square planar configuration with weaker bonds (a 2 ) to two CI atoms in neighbouring molecules.
;

See also

57/AC/X/0-8 56/OS/X/0-8

J.

S. S.

D. Dunitz, 57/AC/1O/307 Kobalkina, 56jDoklady Akad. Nauk S.S.S.R./U0/1013

C10 H10 Cl2 N2 OSe

Selenium oxychloride-pyridine

2 addition
165-2
173-8

CRYST. **

compound
CI

= =

2-57

0-015)
(or

2-39
1-59
2- 19
1- 32

0-015)
0-02)

(P (a (o

0-2) 0-7) 0-7) 0-7)


1-0)

o;
C.S.
1

/si/
\ X
Ci
i

/_ba l

95-1 99-7
91-6

= / N-C = G-C =
\
e

(O (O

0-02) 0-04)

/_ba* /_bc
l_a>c /_a*c

{o

1-

40

92-6 87-1

0-7)
0-7)

(C x )

The

pyridine groups are rotated by 4

and 22
I.

respectively out of the

SeON 2

plane.
(**)

R=

0-15 (3-dimensional data)

59/AC/X/0-44

Lindqvist and G. Nahringbauer, 59/AC/12/638

C^C^GeN,
:x r

trans-Tetrachlorodipyridinegermanium(iv)

CRYST.

cu
Cl"

-CI

;Ge;

Ge-Cl

2-27
(errors uncertain)

CI

Yyr
C.S. 2/m

(C)
the octahedral co-ordination around the

The frans-configuration of the molecule and germanium atom are confirmed.


R(hk0)

0-18

[Incomplete structure determination]

R. Hulme, G. J. Leigh and

I.

60/JCS/X/0-1 R. Beattie, 60/JCS/366

158s

Cjj,

C 10 H 10 Cl 4 OTi t
cryst. *
C

C10 H10 Cl4 OTi 2

Bis(dichloroc/c/opentadienyltitanium) oxide

a
b

it

a-6 '/i a

/ b' q --Ti-i-o-2-Ti-'^"
J

V^l
/yJ

= b = Ti---C 6H 6 =
a

1-78

2-25 2-03

' 03

0-04

005

= 180 2 104 = ^ 2 ^MA = 104 Z(C H )TiCI = 112t ^(C 6 H 6 )TiO = 117t
La a
a *
6 B

C.S. I (Q) tt referred to centre of cw/opentadiene ring.

All carbon atoms of the ring are 2-35

from
(*)

Ti atom.]

R=

0-20

[Preliminary communication]
P. Corradini

59/JACS/X/0-6

and G.

Allegra, 59/JACS/81/5510

CioH] Fe

Dicpc/opentadienyliron (ferrocene)
See

Main

Vol. p.
(I) J.

The

NMR spectrum supports the conclusion that the rings rotate in the solid at room temperature.
(II)

225 (I) 56/AC/X/0-9 D. Dunitz, L. E. Orgel and A. Rich, 56/AC/9/373


57/OS/Q./2

(II) L.

N. Mulay, E. G. Rochow and E. O. Fischer, 57/J.

Inorg. Nucl. CAn./4/231

C10 H10 M (M=Ni,

Co, Cr, V)
2-20

Dicpc/opentadienyl-M

cryst.

M
Ni

M-C
21 3
(errors uncertain)

M
Cr

M-C
2-2
a

Co

V
C 10H 10 Fe
(Main Vol.
p.

2-3

Structures as for ferrocene

M 225)
56/OS/X/0-21

(Q)

E. Weiss and E. O. Fischer, 56/. anorg. CAm./284/69

QoHioRu

Dicj'c/opentadienylruthenium (ruthenocene)

cryst. **

\\
/'!
l

/
\

){'

Mean Ru-C Mean C-C


(a
t

= = =

2-21
1-43

Mean /. C-Ru-C Mean Z.C-C-G


referred to are in the

= =

38 f 108|

0-02)

The carbon atoms

same

ring.

C.S.

(Cs )

M.S. 5/mmm (D 6h ) Sandwich structure, with mirror plane through ruthenium.


(I)

0-098 (three-dimensional data)


(I)

59/AC/X/0-40

(**)

Symmetry 5m (D 6d ),

G. L. Hardgrove and D. H. Tcmpleton, 59/AC/12/28 free rotation not excluded (II) 58/OS/I + R/l (II) E. R. Lippincott and R. D. Nelson, 58/Spectrochim. Acta/10/307

[C 10

H 12 CoN O
2

]-

C 10

lS9s

C10 Hu NO4 S 2
o<

N-Methyl-2- methylsuIphonyl-2-phenylsulphonylvinylideneamine

cryst. **

"( a\

X A
4

a1

"Ar:o

a* a3 a*
a5

-C-^ CH
,

a6
3

0^/d'
s^

a1
(<7

= = = = = = =

1-375
1-383 1-382 1-413 1-395

d1 d2 d3
e

(a

= = = =

1-723

1-735
1-772
1-761

= f3 = / =
/
(cr

f =
1

1-445
1-442

b
c
(o-

0-01)

~ 0-009)

1-430 1-427

~ 0-016)

= =

1-148
1-382

1-388

1-354

~0-01)

<//>o
H 3C

= = = Z^a 5 = l_a*a* = ,/aV = laW =


/.ai a a

118-3 119-9

Z 6

</

119-1
107-1

l_a*a 3 /_a 3 a*

120-4 118-6 119-1 122-7 118-2

z/v =
a

z^ 3/1 = z* 2/2 =
3
1

107-9 105-8 107-5 122-4 107-6

z/v = Zrf ^ = LPS* =


by a'bc
is

= = Z/ /_d^ = ZaV = = /.rf 2 a Z* * = /_bc =


/_ef>
4
1 7 7

107-4 107-8 107-1

Z/T
Zrf l

z/v

118-9 118-5 177-0 170-6

/JH 3

= = = =

119-6 106-8 120-7 107-2

C.S.

1 (CO The chain

of atoms joined

is

substantially linear but a 7 b

is

significantly less

than 180,

and so too

/_ be, probably because of packing requirements.

lengths found in

C 5H 9N0 4 S 2
(a 7 , b).

(Main Vol.

p.

The abnormal
is

CN

185) are confirmed, as

the high

bond bond

number of

atom

See original

paper for discussion on the causes for linearity of

R=

the vinylidineamine group. 0-17

57/AC/X/0-5 (**) Main Vol. p. 185 R. K. Bullough and P. J. Wheatley, 57/AC/10/233

[C 10

H CoN O
12
2

]-

in

Ammonium

ethylenediaminetetraacetatocobaltate(m) dihydrate

cryst.*

o
c

J.
O-"".
/

O-i. a'-*"
C

'

C-N j.oAc^r' CH2

\u CHj %-" t^>"


-

Co-N Co-O ~ C-C ,J


{Jl

-N1

= = = _ =

1-925

(o(o(or CT (

=
= = = = =

0011)
0-011)
'

1-900
'

1-53 l 1-49 1-30


1-22

----

0-021) u '' 1 )
0-02)

(o-

C-0(a)=
C-0()

0---(H 2 )0 0---(H 4 )N H 2 0---(H 2 )0 H sO---(H 4 )N


-

= = = =

2-81

2-96 2-74
2-71

(a

0-018)
0-01)
see

\ ol/c C V CH2/ '^ ,-~- CH i 0"J* CH, H


I

/o

(a

F r bond angles

original paper,

C.S.

M.S. 2 (C 2 ) 1 (C x) Co-ordination round the cobalt atom is approximately octahedral [the difference between 1-915 0-005 and Co-O(m) 1-885 0-015 is possibly significant]. Bond Co-O(Z)

angles in the five chelate rings

show some

strain.

There

is

a rubidium analogue which

is

isomorphous.

R=

0-15

59/JACS/X/0-2 (*) 59/JACS/X/0-3 H. A. Weakliem and J. L. Hoard, 59/JACS/81/549 See also G. S. Smith and J. L. Hoard, 59/JACS/81/553
See also

160s

C 10
jS-Tetramethyl ferrocyanide

C 10 H 12 FeN,
CRYST.

C10 H12 FeN6


N
16'

C H 3 C- N.
31

CHj

a
b
c

= = =

1-8 1-3

/_aa

/_bh
{errors uncertain)

= =

90 166

1-4

H 3 C***

c N

'CH,

C.S. I (Q)

M.S. 4/mmm (D ih ) approx. Octahedral iron co-ordination. /_bh

is

significantly non-linear.

R=

0-26

57/JCS/X/0-1

R. Hulme and H.

M.

Powell, 57/JCS/719

C10 H 13 BrN2 O4
O
'

5 -Bromo-5 -d eoxyth;^midine ( form B)


'

'

CRYST. *

J 6 ^CH, ^ HN^ Br H ^c^ CH OV cJ'N'c H C


03
I

a1 a2 a3

a*
a*

d\
1

l_l

a
a
7

a7\

HC%

,.cx6
.

o^STC^oHO
103 110 109 102 105

r ^CH
s

41

42

= = = = = = = = =

1-55

6s

1-55 1-30 1-50 1-55


1-55

6*
6s
c
1

c*
c3
<:*

1-50
1-25 1-30
(ct

c6

d
/.i*6 5
/_b*c*

= = = = = = = = =
= = = = =

1-60

/jlW =

1-40 1-45 1-30


1-55 1-35 1-35 1-25

2-10

= = /_ah b = 2 3 = l_a a /.ah 1 = ^aW = l_aW = /_a*c* =


x 3 l_a a

126 110"

118 119 128 124 110 112 105

estimated

0-08)
/_c 3 c*

,/a*a
Z_a b ^a 6a'
s

l_a%

l_a*b*>

= = = = =
1

= laH = u>\* = 2 = Z.b x h = l_b c


Z.a'4*
c*>

108

113 117 122

/_c\ 2 /_ch 3
2 3 l_c c

103 110 118 123 119

c*c*

= =
=

113 119

(* estimated

4)

C.S.

(Cj)
is /?.

JV-Glycosidic linkage
ring, bringing

out of the plane of the other four atoms of the sugar The pyrimidine and the sugar planes are approximately perpendicular. The presence of an intermolecular H-bond from N(c 4 , c 5 ) indicates the tautomeric form shown in the diagram.
is

C(a 5 , a 6 )

0(A 3 )

closer to this plane.

0-20

57/AC/X/0-2

(*)

M. Huber, 57/AC/10/129

[C 10

H 13 NO

p-

C 10
in
(i)

161s

[C^H^NOJ
[Cio

H N04]
is

(zwitterion)

in as

(II)

zinc kainate (*) Kainic acid monohydrate(*),

CRYST. *

(III)

and

(IV) Allokainic acid (*) (*)

HNH,C

-CH

1
CH

M VH

teB
COO"

COO"

. C^nS
H 2C
Bond diagram for
kainate ion

CH 3
the

Stereochemical configuration

Stereochemical configuration

of kainic acid

of allokainic acid

(I)

(II)

(III)

(IV)
1-53
1-51

(I)

(II)

(III)

a1 a2 a3

a*
a5
a6 a7 a8

= = = = = = = = = = = = = = = = = =
1
(

(IV)
1-27

1-51 1-51

1-50
1-52
1-52 1-52

1-51

a9
cl
c
2

=
=:

1-37

1-34
1-51

1-31

1-53

1-50 1>48
1-21

1-51

1-50
1-43 1-26
1-25
1-32

1-54
1-52 1-56

1-54
1-55
1-52

1-57
1-55

=
= = = =

1-48 1-24
1-27

1-49
1-27
1-23

b1

1-53 1-52
1-51 1-51
(II)

1-60

62
b
3

1-20 1-28

1-54
1-52
1-51
(I)

1-53

1-54
1-55 1-47

1-34
1-23

1-40
1-21

1-54
1-51
(III)

4*

1-24
(o-

1-20

0-030 04)
(II)

/aV =
2 Z.a a 3

/_ahl

,/A 2 Z^a 1 /.aV ^a 5a 6


/_a% 3

Z 3 A 4 /_bW
/_a & a 2
C.S.
(I)

102 105 102 105 110 112 112 118 124 118 109
C,)

103 102 105 108 104 113 115 117 119 124 110

106 104 104 108 108 116 109 111 122 127 110

(IV) 106 100

(I)

(III)

99
110 115 117 108 112 125 123 108

= = Z.aW = /_a a 3 = l_cW = /_a*bi = Z.bW = /_b 2 a* = /a 4* =


/_a 7 a 8 /_a a a 9
7 1

^a 2a 7 =

116 117 122 121 117 115 120 120 120 111
(a

117 119 121 120 118 108 120 123 117 109

117 117 125 118 113 112 116 127 117 114

(IV) 117 119 125 116 112 114 113 130 116 115

2)

The constitution of kainic acid was established as 2-carboxy-3-carboxymethyI-4-uopropenylpyrrolidine, independently of chemical evidence. The pyrrolidine ring is considerably distorted with C(c l , a 3 ) displaced from the plane of the remaining four atoms. The configuration of the side-chains relative
to the ring
is

as

shown

for kainic acid.

(II)

Except for the C-O distances the bond distances found in kainic acid are not significantly different from those in the kainate ion. The dimension of the carboxyl group (b x b 2 ) and the infrared spectrum suggest a zwitterion structure. The mode of distortion of the pyrrolidine group is different from that in the kainate ion with C^a 1 , a 2 ) displaced by 0-6 A from the plane of the ring atoms.
are,

(Ill) Allokainic acid

was established as the stereoisomer of kainic acid. The observed bond distances with the exception of b 3 , in good agreement in the two compounds. It is suggested that the
is

difference in b 3

related to the different types of hydrogen bonding formed in the two crystal structures.

For details see original paper. two isomers.

There are considerable

differences in the physiological activity of the

162s

Cjo

C 10 H 14 BeO 4

(IV) Least squares refinement of data by Watase (III) resulted in considerable revision of the bond distance Note in particular the carboxyl group b 3 b* which no longer departs from the expected values. values. (I) 57/BCSJ/X/0-7 (*) R(hO[) =0-16(1); 0-17(11); 0-18(111); 0-156 (IV) (II) 58/BCSJ/X/0-2 (*) R{hk0) 0-15(1); 0-16(11); 0-19(111); 0-156 (IV)

(III)

58/BCSJ/X/0-3

(*) (*)

(IV)
(I)

59/AC/X/0^5

(II)

(III)

See also 58/OS/X/0-33 H. Watase and I. Nitta, 57/BGSJ/30/889 H. Watase, Y. Tomiie and I. Nitta, 58/BCSJ/31/714 H. Watase, 58/BCSJ/31/932

(IV) D.

W.J. Cruickshank, 59/AC/12/1052


I.

See also

Nitta,

H. Watase and Y. Tomiie,

58/jVatore/181/761

C10 H14 BeO4


H 3C
,

Beryllium bisacetylacetonate
CH >
x
*

cryst. *

O y \~0^ *\y hc Yh
C

= =

1-70

/_xx

i>24

*>

= =

109
i2?

A
is

C
CK

(a

=0-04)

H,C'
C.S.
1

(C x )

Each chelate ring

M.S. approximately mm (C 2 ) planar, and the co-ordination round Be

is

tetrahedral. Cf.

R =

C 10H 18 CoO 4
60/AC/X/O^
(*)

0-18

V. Amirthalingham, V. M. Padmanabhan and J. Shankar, 60/ AC/13/201

C10 H 14 CuO4
J

Copper (n) bisacetylacetonate


CH,

H,C

V O d0 O \Cu/ i/ HC

Cu-O
\i CH
1-95

CU---C1
2-87
^_ ab

Cu---C z
3-32

Cu---C 8
4-30
10

\0
./
H,C
Each ligand
is

/c

C
\.
CH,

^_ cd

90

56/BCSJ/E/2

assumed planar, with

D th

[Hence the symmetry, a, b, c, d are found to be coplanar. whole molecule is planar.] S. Shibata and K. Sone, 56/BCSJ/29/852

C10 H14 N2NiO8 ,HjO

Dihydrogen ethylenediaminetetraacetato-aqu onickelate(n) See C 10H lgN a NiO 9

[C 1B

,NO]+

Cio

M
Ni
in place of

163s

C10 H 14 NiO4
For structural diagram
Consistent with

Nickel (n) bisacetylacetonate


see

C 10H 14 CuO 4 with


Ci-C 8

Cu
Ni-O
0-06
1-90

Ci-H
1-08 (ass.)

Ni-C
2-84

CMS 2 1-37 0-05 Ni-C 2


3-20
a, b, c

Ci-O
1-30

1-51 1-54

Ni-C 3
4-25
fit

^ONiO
94
4

57/OS/E/l 57/BCSJ/E/6
so a planar

A model with bonds model was assumed.


mmm
(> 2A )

and d tetrahedral would not

the experimental data ;

S. Shibata, S. Shibata,

M.

Kishita and

M. Kubo,

57/JVator/179/320

57/BCSJ/30/753

QoH^OjV
H3C
/

Vanadyl hisacetylacet
CH
3

CRYST. **

HC

X
H3 C

\VO V /X
Plan

CH
/o2

xa 1

1-96
1-59

ya*

CH

(ff

a1

O
\>

a2

(a

= = = = =

0-01)
1-27

Z_x x x 2 l_xy Z_xb

1-54 1-39
0-02)

l_aH /V<z 2 Z_aH


,/a 2 a 2

= = = = = = =

84
106 129
115-5

119-5

124
123-5

C- C ^
,

o-

^^' c
i

Elevation

(C x ) M.S. mm (C 2e )
C.S.
1

0-13

and inclined to each other at 17-5. The form a square planar arrangement about the central vanadium ion which is slightly above this plane. [Non-observed reflections included] 59/OS/X/0-23 (**) R. P. Dodge, 59/University of California, Thesis No. UCRL 8225
acetylacetone molecules are planar
(b, x)

The

ligand oxygen atoms

[C^H^NO^

(zwitterion)

in Kainic acid monohydrate, as Allokainic acid


See under

[C 10

H 18NO

]*-

[C10

1S

NO]+

in Ephedrine hydrochloride
Absolute configuration confirmed by direct AT-ray methods.

cryst.

58/OS/X/0-32
S.

Raman,

Main Vol. p. 225 58/Proc. Indian Acad. Sci. /A47/1

164s

Cjo

C 10 H lg N 2 NiO,
cryst. *

C10 H16 N2 NiO,

Dihydrogen ethylenediaminetetraacetato-aquonickelate(n) o
/

H2

C
'

^- C <

-^L
6

'

o/ir-^P-c

0? C <CH
Ni-O
(I)

HoY/c'

CH 2
(m)
()

I' ' \ N^ /CH 2>

H2
"|

Ni-N

(x)

W
C.S.
1

= = = = =

2-03

2-16 2-08 2-08


2-13

(a

0-014)
n-n ,

C-C C-N
C-O(a)
(6) (6)

0-014)

(0

w
For bond angles
see original

paper
is

(/)

= = = = = = = =

1-52

1-49
1-26
1-26 1-22 1-29

(o-

= 0-025) = 0-022) _ ^ ~ uu ' (a = 0-025)


(a
*

1-26
1-31

'

(CO
approximately octahedral, with some tetragonal
angles in the chelate rings

Co-ordination round the nickel atom distortion; bonds m and y are long.
0-13

Bond

show some strain. 59/JACS/X/0-3 (*) See also 59/JACS/X/0-2

G.

S.

See also

Smith and J. L. Hoard, 59/JACS/81/556 H. A. Weakliem and J. L. Hoard, 59/JACS/81/549

C10 H17 N3 O6 S
O
a*
b<\

y-L- Glutamyl--L-cyst eiirKigi;ycine (g Iutathio ne)

CRYST. *

NH 2

^C H

NH

oV
1

o;

KCH 2
o3

V
,>.CH
I

a1
6'

wH2

oi

C
16

a2 a3
ai "

OH

c
1

c2
l

/^ OV
= = = /_aW = /_aW = /_bH 2 =
l_a^a 2 /_a 2 a 3 /_a 3 a l
C.S.
1

3s

c^NH
5

OH

a5 a6

""CH
J

a'

= = = = = = =

1-49
1-52

b1 b2 b3

1-52 1-49 1-55


1-51

b*
46

b
(a

= = = = = =

1-25
1-28 1-23

C1 2 C c3 c c

1-24
1-19

4
5

1-30

= = = = = =

1-50
1-31

1-46
1-32

1-46 1-78

1-57

CH 2
SH
111-8 112-5 111-7 121-6

0-03)

l_a*b 3
/_b 3 c 2
/_c 2 c 3 /_c 3 a s /_c a a*

119-4 117-9 122-6 121-9 109-0 115-0

/^aW =

116-7
121-6

= = = =

6 = = Za 8 ^a 6 6 4 =
=

^a

109-1 116-7 118-6 118-7


122-6 124-2

/_c 5 a'

</

/_aW
l_b
5

/_a 7 b 6
b<3

Za'c 4 =
=

_ _ _ _

109-4

115-6 121-5 122-8

/ifc^ 4

/A

= =

(Cj)

peptide groupings, c 6 c 4 6 4a 6 and c 3 e 2 6 3 a 4 , are planar with a maximum displacement of 0-04 and 0-12 A respectively. The two planes are inclined at 94-40. The bonds b* and c 3 are in the fra/iy-configuration. In the crystal structure the molecule takes up a curled con-

The two

but there are no intramolecular hydrogen bonds. molecular hydrogen bonds see original paper.
figuration,

For information about

inter-

R{hkl)

0-21

W.

B. Wright,

58/AC/X/0-25 (*) 58/AC/H/632

C]iH 8

c
Cobalt bisacetylacetonate dihydrate
1

M
= (a = (a =
(a
0-01) 0-01) 0-02)

165s

C10 H18 CoO8


H3C

cryst. **
92-0 91-6 87-1 123-4
(o(o(ct (o-

HC^
HjC

T S^ I^O-^-C^i > O^ Co
h
'

*
b

^>

^-^

* CH
3

= = =
=

2-05 6
1-27,
1-42

Z* 1* 2 =
/_xb

^* 2j>
l_xb

= = =

= = = =

0-4)

0-4)
0-4)

0-8)

h2

J-

2-23

(a

0-01)

C.S. I {C( ) M.S. approximately 4jminm (D lh ) The acetylacetone groups are planar and the co-ordination round cobalt distorted octahedral. Molecules are linked by hydrogen bonds. 0-090 R(h0l) 0-069, R{hk0)

is

tetragonally

R{hk\)

= =

59/AC/X/0-13
cf.

(**)

0-074

C 10H 14 BeO 4

G. BuUen, 59/AC/12/703

C10 H20 CoN3 O10

Ammonium
See

ethylenediaminetetraacetatocobaltate(m) dihydrate
[C 10

H 12CoN O
2

)-

C10 H 21 NO

Decanamide
o V
c

CRYST. *

H C
3

y\ y\ y\ y \ y < nh ^c^ ^chT


z

CH 2

6X

ch;

>

a b
c
</

= = = = =

1-47 1-48

1-545
1-57

e = / = g = h =

1-53

1-54 1-54
1-52

= = =

1-53 6 1-28
1-31

Z.y*
/.<y /_*

= = =
i;

114-4

/_ab
l_bc ^crf
/_de

116-3
129-0

= = = =

112-3
110-4 114-1 113-9

l_ef

112-0 111-4 111-3 110-1

Z/g =
Agh
ZAi

= =

N(H)---0: intradimer
(a
0-01 for
1

=
d,

2-88;
e,

interdimer

2-90

a,

b,

c,

f, x, y;

0-02 for g, h,

0-75 for

/CCC)
(Main Vol.
p.

C.S.

(C x )
Structure very similar to that of tetradecanamide

M 242)
58/AC/X/0-30
(*)

R =

0-09
J.

R. Brathovde and E. C. Lingafelter, 58/AC/11/729

CH W
8

'li
2
;

3-Dihydro-2 3-methylene-l 4-naphthaquinone


: :

CRYST. *

a
b
c

1-40 1-38 1-40 1-40 l-48 s


(o-

/ = g =
h

l-48 s
1-52

lab
/_bc

118-8 121-8 118-8 120-1

1-49,
1-21,

/_cd
/_ce

/_de 0-015)

1210
117-8
(o-

= = = = l.hW =
/_ex

121-2 121-0 118-3

Lf* Lfg Lgh

59-4 61-2

Lrf

1-0)

C.S.

(C.)

The mirror plane bisects bonds a, d and g and passes through the methylene C atom. The benzenoid ring is approximately planar, the quinonoid ring is boat-shaped, and the cyclopropanoid ring is nearly perpendicular to the mean plane of the other two rings. R(hkl) = 0-136 for 619 independent terms (~70% of those accessible to Cu-K radiation) a
M.S.
58/JCS/X/0-3;

60/OS/X/0-1

(*)

W. K. Grant and J.

C. Speakman, 58/J.C.S./3753; J. C. Speakman, personal communication

166s

C 1S
4-Bromo-2 3-dimethyl-l-phenyl-5-pyrazolone
:

C 11 H 11 BrN,0
CRYST. *
130 102 128 118 120 122 115 123 121 119 120

Q^iBrN.0

1-32

= _

1-94
1-30

a'
a3

1-43

1-50

147
1-39 1-39 1-36 1-28
4

a* a5

146 145
141
1-39

a a?

145
1-44

0--C =

2-70

LaW = = /_a*b Iba* = /_ah x = /Ax3 = /_ah = l_cW = /j*d = l_cH = = Z* 4 Z> 3 =

(intermolecular)

115 113 130 100 122 114 125 114 121 109 127 124

Lea 1
/_c 3 a*
/_c 3 a

LaW
La*

/_aW = La 1 a 9
L_a*a*

as

(Ci)
is

The

pyrazole ring of 2-8 A between the pyrazole ring.


ft(M0)
0-08, R{h0l)

CH 3 (C 2
0-16

rotated 40 from the plane of the benzene ring, allowing a separation and C(a 4 , a s ). Bond a 3 is inclined 45 to the plane of )

58/OS/X/0-2
P.

(*)

Romain,

58/Bull. Soc.franf. Min. Crist./Bl/35

C12 H8 Br2 N2

4 4'-Dibromoazobenzene
:

CRYST. *
/Jbc

a1

a*
a3

a* a5
a6
b
c

d
C.S. I (C-) 0-23, R(h0l) R(0kl)

= = = = = = = = =

1-39 1-39 1-38 1-39 1-39

120

1-38

141
1-19

1-90

0-16

52/OS/X/0-13
A. Addamiano, 52/Suppl. No. 22/Ricerca

(*)

sci./53

Cl2 See

pp'-Dichlorodiphenyl diselenide

CRYST. *
(o-

= = Se-C = C-Cl = C-C =


Se-Se Se-Cl

2-333
6-39,
1-94,
1-69,

641
1-92

(a
(o(o-

1-69

= = = =

0-015)
0-03) 0-10) 0-11)

1-39 (av.

making some assumptions)

ZSe-Se-'-Cl

ZC-C-C
CSeSe-SeSeC
C.S.
R(hkl)
1

= = =

100-0, 102-2

119-9 (av.) 74-5

(C,) 0-136 (observed reflections only)


F.

57/AC/X/0-31 (*) H. Kruse, R. E. Marsh and J. D. McCullough, 57/ AC/10/201

C 12 H

S2

M
2

167s

C12 H8 Cl Te|
For diagram
see

pp'-Dichlorodiphenyl ditelluride

CRYST.
(a (a
(or

C 12H 8 Cl 2Se 2
Te-Te
Te---Cl

Te-G
C-Cl /Te-Te- -CI
C.S. I (Q) R(hOl) 0-084, R(hk0)

= = = = =

2-702
6-69, 6-57

2-16, 2-10
1-67,

1-92

(a
(o-

95-2, 93-5

= = = = =

0-0 10)
0-11) 0-20)

0-22)
1-0)

0-155

F.

H. Kruse, R. E. Marsh and J.

57/AC/X/0-31 (*) D. McCullough, 57/AC/10/201 CRYST. *"


61 A2
c1 *2

Q.H.N,

Phenazine (a-form)
a1
a2

a3

a*
a5 ae
(o-

= = = = = = =

1-365
1-422

1-368
1-425 1-439 1-418

c
c*
a,

= = = = = =

1-341

1-350
1-02

1-00
1-02

0-96
3 l_c a*

0-004 for

/a 1* 2 =
/_a 2 a 3 /_a 3 a*
ba l_a 56

120-7 120-8
120-1

122-1 118-9

119-5 120-0

= = =

/_a 6 b*

121-6

116-4

Z.c a /_c*a 3

A" *a 5 -

119-0 119-0 120-4


(a
0-5)

189-4 116-3

/c 2a 2

122-5

/ca 4

= = = =

115-5 123-7

121-9 118-0

C.S. I (Q)

M.S. 2m (C 2 )

The molecule

is

significantly distorted

from a

to a molecular

symmetry of 2/mm (D 2A ).
is

maximum

displacement

0-01 A.

planar configuration corresponding is 0-006 A and the This buckling is probably due to electrostatic
strictly

The mean displacement

interaction between adjacent parallel molecules.

R=

0-11

(unobserved terms included)

F. L. Hirshfeld

57/JCP/X/0-1 (**) Main Vol. p. 231 and G. M. J. Schmidt, 57/JCP/26/923

C12 H 8 S 2
I

Thianthren
II l-38 6 l-37 4
1-37,
l-37 8
I

CRYST. **
II

a
Sjt Oy
b
c

d
{a

= = = =

l-39 3

Z' =
(<7

10010'
0-5)

100 21'
(a

1-39!
l-38 a

19')

1-41,
)

~0-02 6

z
(o-

l-75 9

{a '- 0-01) 1-77, (a

~0-01 R )

0-005)

C.S.

(C,)

M.S.

mm

averaged over chemically equivalent bonds. Each of the benzene rings is planar. The molecule is folded about the S-S axis, with (C 2 ) a dihedral angle of 128. The folding enables the sulphur atom to retain a valency angle comparable with that found in non-cyclic compounds. This tendency may be

#(1100 terms) #(1100 terms)

= =

bond length z is significantly less than the [The two determinations are of comparable accuracy though in II a larger number of terms were used. In both investigations anisotropic thermal vibrations were neglected. This limitation was taken into account in assessing the standard deviation (or) in I but not in II.] 0-12 (I) (I) 56/JCS/X/0-7 (**) 0-15, #(1820 terms) = 0-18 (II) (II) 58/AC/X/0-12 (**) (I) H. Lynton and E. G. Cox, 56/JCS/4886 (II) I. Rowe and B. Post, 58/AC/11/372
assisted
dir

by some

configuration since the

usual single-bond value.

168s

C 1S
Acenaphthene
H
S2

*"'12"l0

Vl2"l0
H
b
c 'I

1-43

P
?
s

1-37
1-41

= =

CRYST. **
1-04

0-92

0-96 0-97
0-2)

d
\ e

1-40 1-42
1-35
1-52

f
c ^ r c'< '\
\p

g
h

1-54

^H

(a

= /_bc = l_cd = l_de = Zff = Z> = Z = Z.*A =


/_ab

118-4

z.*

118-6 123-8 115-8 121-5 121-9 108-6 105-2 112-4


0-6 c

Lh
/_aq

Z.fP

Zar Z6r

= = = = = = = = =

115-5

123 128-5 109-5 114 128 112-5 113-5


6)

0-012-0-014)

{o
Z.
jij*

H
C.S.

99)

M.S.
fl

(Weighted means of chemically equivalent atoms) 17) (a (C x ) Unit cell contains two pairs of crystallographically independent molecules. Molecule planar, symmetry mm (C 2v ). The bond lengths in the aromatic part of the molecule do not differ significantly from those in naphthalene, but the bond angles are less constant.

0-085 (basal projections)

57/AC/X/0-19 (**) H. W. W. Ehrlich, 57/AC/10/699

C12 H10 Br2 Te

Diphenyltellurium dibromide

CRYST. **

a
b

C-C

= = =

2-682 2-18
1-39

(o(o-

(a

= = =

0-003)
0-03)
0-03)

/_aa

Ibb
/_ab

^C-C-C
C.S. 2 (C 2 ) 0-097 (3-dimensional data).

178 94-2 90-7 119

(o-

(a
(o-

= = =
=

0-2)
1-2)

0-6)

(a

2-3)

R=

Compare with C 12H 10Br 2 Se (Main

Vol. p.

M 232)

56/AC/X/O-S (**) G. D. Christofferson and J. D. McCullough, 58/AC/11/249

Ci2H10 CI 2 Si
(C 6
2 (C 2 )

Diphenyldichlorosilane
)

H6

2 SiCl 2

56/JCP/E/l supersedes 53/OS/E/5 Main Vol. p. 233 E. A. Keidel and S. H. Bauer, 56/JCP/25/1218

C12 H10 OS

Diphenyl sulphoxide
a=i=c=(/=e=/=l-40
g
(av.)

CRYST. *
(cr= 0-028) (o-= 0-021)
x /_g x =106-1 {_g*x =106-2

i_g2 =1 76 *=l-47
.

(ct=0-016)

gig *=

97-3
1)

{p=
1

l^-a =119-4
Z.-S

=119-9

g = 118-4
C.S.
1

(CJ

/_g*a'= 120-0 (ct~ 1-1) v ;

Bonds

bHh

inclined

~82

are distributed pyramidally about the sulphur atom. Each benzene ring is to the plane containing gig 2 . Dihedral angle between normals to the planes
It
is

of the aromatic rings is ~76 . bonds of length 3-36 A.


R(hkl)

suggested that the molecules are linked through

O (H)

0-17 (non-observed terms omitted)


S. C.

57/AC/X/0-10 (*) Abrahams, 57/AC/10/417

C 12 H ]2 Cr
C12 H10 O4

C 12
Quinhydrone
Quinonoid moiety
(Q.)x a
,

M
= = = =
1-234
1-482

169s

CRYST.

/_xa
l_ab /_bc /_ca

b b

1-335
1-447

= = = = = = =
= =

120-7
119-2

122-1 118-7 120-6


118-2 115-7 120-7 123-6 118-2

\/

Quinol moiety
Hy e

f
-i

(H)y

r^

T^

H
%

= e = / = g = =
/

1-409 1-416 1-407 1-335


2-71

/_xc
/.ye

/_ef
/.

Lfg=
/_yg
(errors uncertain)

C.S. I (Q)

There are continuous chains of alternate benzoquinone (Q,) and quinol (hydroquinone) (H) molecules H-bonded. Both molecules are slightly deformed. R(h0t) = 0-124, R(0kl) = 0-139 58/BCSJ/X/0-4 H. Matsuda, K. Osaki and I. Nitta, 58/BCSJ/31/611

C12 H10 O4 S4 Te

Tellurium dibenzenethiosulphonate
Additional reference:

cryst.

56/ACS/X/0-1

Main

Vol. p.

M 234
and O.
Foss, 56/ ACS/10/2 79

P.

0yum

C12 H 12 Cr

Dibenzenechromium

The NMR spectrum supports the conclusion the movement is frozen out at 196c.

that the rings rotate at

room temperature

in the solid,
(I)

though 57/OS/Q./2

(I)

L. N. Mulay, E. G.

Rochow and

E. O. Fischer, 57/J. Inorg. Mud.

CW/4/231

The

infrared spectrum

is

consistent with a "

sandwich " structure.


(II)

59/OS/I/5 R. G. Snyder, 59 /Spectrochim. Acta/15/807


(II)

D 9h symmetry established
(III)

(Raman and
P. Fritz,

infrared spectra)
Liittke,

(III)

59/OS/R

1/1

H.

W.

H. Stammreich and R.

Forneris, 59/Chem. Berichte/92/3246

CRYST.

e7

Cr-C

2-19

0-1

C-C
(errors uncertain)

1-38

0-05

C.S. 3 (C 3t )

(IV) 58/OS/X/0-13 (IV) E. Weiss and E. O. Fischer, 58/. anorg. Chem./286/U2

170s

C 18
in Cr(C,H6 ) 2 I (Raman and
P. Fritz,

[C 12

H 12 Cr]+
+-

[C ]2

12 Cr]+

D ah symmetry established

infrared spectral selection rules)


Liittke,

59/OS/R

1/1

H.

W.

H. Stammreich and R.

Forneris, 59/Chem. Berichte/92/3246

Hexamethylbenzene
Below
110,

CRYST.
58/JCP/I/7

symmetry only 2 (C 2 )

234 O. Schnepp, 58/JCP/29/56


Vol. p.

Main

Ci2

i8

Be40 ]3

Basic beryllium acetate (tetraberyllium oxyhexa-acetate)

mono-

CRYST. **

a *i
c1

= = = =

1-500

(o(o-

1-264 1-666

(a
(o-

1-624

= = = =

0-006)
0-008) 0-004) 0-010)

l_bb

123-4

(o-

0-3)

led
Z_cc

115-2

(a=
(a

0-2)
0-3)

102-7

Be

0=0
R
C.S. 23(1) 0-056

59/AG/X/0-43
Cf.

(**)

C 12H 18 Zn 4

13

Main

Vol. p.

M 235

A. Tulinsky, C. R. Worthington and E. Pignataro, 59/AC/12/623, 626, 634

C]2 H22 Br2 N2

NNN' N' -Tetraethyl-aa -dibromo'

CRYST. *

succinyldiamide (meso-form)
CH2-CH3
N

/
,

a1

a2
.4

Br
H,C-

CH

VCHi-CH,
CH- Br

as

a*
b
c c
1 2

\
CH 2

\
/
H 3 CC.S. T (Q)

c3

= = = = = = = = =

1-52

l_aU
l_da*

=
s=

1-53

^aW

1-54
1-54
1-23 1-32

/.ah 1 /_aH
/_c x b Z_c x c
z
2

1-45
1-47
1-91

/A

/_ch 3

CHj

/c 2a 3 Ac 3

= = = = = = = =

109 108 108 120 123 122 121 124 115 108

R not

M.S. The molecule quoted

is trans,

and the grouping aHcWc*

is

coplanar to within 0-07 A.

52/OS/X/0-12
P. Corradini

(*)

and G. Giacomello, 52/Supp. No.

22/Ricerca sci./4l

C 18 H 24 N 2 0,
*-lS"24

C 1S
cpc/oDodecane

171s

CRYST.

1rorsional angles

about bonds

C-C

= 1-54 (av.) (a = 0-02)

= /_bc = /_cd = Z_de = L4 = Lit{job


(a

110 117 109 110

H6 no
1-2)

= = c = d = e = / = 5 =
a 6

_ 69 68 +155 67 70
+163

+161

C.S. 2/tn (Cjft)

With only one molecule per


reasonable molecular model.

lattice point, this


It is satisfied

symmetry is incompatible with any by two enantiomorphous molecules of


lattice point.

M.S. 2
M.S. 422 (D 4 )

(Cg),

each with a

statistical

weight of , per

the statistical disorder mentioned with two possible molecular compatible equally almost are .XT-ray data the above, conformations. Both of these are built from four nearly planar zig-zag units, each of four atoms; but the conformation about the C-C bonds formed by the common atoms are all anti-skew for one model and syn-skew for the other. The y-skew model, with approximate symmetry 422 (D ), is considered more probable.

Owing to the large thermal movement of the atoms and

R(hkl)

0-24

[The high value


reflections

probably due to the unusually large range of 0-14.] with Fobs <2 are omitted R(hkl)
is

intensities covered.

If

60/OS/X/0-2
J.

(*)

D. Dunitz and H.

M. M.

Shearer, 60/Helv. Chim. Acta/43/ IS

*-12"24 AgClO 10

Silver perchlorate-dioxan 1

3 complex
is

cryst.
at the centre;

Ag-O
The

(dioxan)

2-46

(errors uncertain)

silver ions are at the corners of

rotating dioxan molecules are sited

a cube; a rotating perchlorate ion on the cube edges.

and

132

56/AC/X/0-34
R. J. Prosen and K. N. Trueblood, 56/AC/9/741

C12 HM N2

NN' -Dipropionylhexamethylenediamine
1-51

CRYST. *

/a

O
H,C

1-51 1-51

/_a% 2,1 Z_ah


/_bc l /_c*c*
l_c*c*

= _

113-7 124-5 116-9 118-5 123-9 112-8 111-2 113-3

CH

,N^
CH 2

<,

OH,

0>

CH>
*

''CH el

1-53
1-51

CH

CH 2

NH

CH2

1-26

A =
C.S. T (Q) 0-076; R(hk0) R(h0l)

1-35

1-46

/_a 3 a* /_a*a 6

N(H)---0

(intermolecular)

2-95

57/AC/X/0-14 ( 0-090 (unobserved reflections omitted) 227 See also JVJV'-diacetylhexamethylenediamine, Main Vol. p. L. H. Jensen, S. Krimm, R. G. Parrish and D. L. Wood, 57/AC/10/528

172s

C 12 H 28 N 2
n-Dodecanoic acid hydrazide
a
b
c

C^H^O

CRYST. *
1-58 1-55 1-55 1-55
:

= =

1-56

1-54
1-55

O
_

0/

^c y
H2

V
H2

H2
x

I*

d
-NH,
e

J k

1-49
1-21

1-55

H2

C
Hj

N'

1-54
1-55
(or

y
^

1-33 1-39

0-01)

N(H)- O N(H). N
/_ab
l_bc

3-00
3-17

1094
108-9

Lef

=
=

110-6 109-7
109-8 110-0

l_cd

109-8

Lfg*Ash =
/_hi

/Je

110-6

N(H) O N(H)---N
C.S.
1

= =

= Z# = Ikx = Lh =
Zt7

110-2 107-1
128-2

Lyz
/_xy

130-0

114-8

116-9

163-6

163-4

(c t )
is planar. The terminal group (*, x,y, z) is nearly planar with C(i,j) and 0-08 and CO', k) 0-05 A respectively from the plane through xy. This plane is inclined at 54-5 to the plane of the chain. [All hydrogen atoms are localised but no bond-distance values are quoted.] 0-08 [Non-observed terms and terms affected by disorder are omitted but the low value of the R 0-10 factor reflects the high experimental accuracy of the analysis]

M.S.

The carbon chain

R(h0l)
R(0kl)

= =

56/JACS/X/0-1

(*)

L. H. Jensen, 56/JACS/78/3993

l^i2H 28,Np

in Tetra-n-propylammonium

bromide
l_a x
/_bb
a.''

CRYST.

2
H
C.S.
R(hk[)
3

1
1

a1

C
the

bs

N
4

a2
b
(r*

cr Hl

= = =

1-56

1-54
1-55
0-6)

/_aH

= = =

106 113 105

The Br and

N atoms are in special positions on 2

0-18

(C) 2

57/AC/X/0-15

(*)

A. Zalkin, 57/AC/10/557

C12 H30 Br2 NiP2


lj
3

Dibromobistriethylphosphinenickel
Br
I

CRYST.
/_ba
/_cb

/-^^-ii2
\

CH,

H 2 c r\c2 ! I" ' P-^-NIH2C


c.s. I (c4 )
s

ch

CH 2
/

= = = =
J

2-30 2-26
1-87 1-87 1-90

= =

9030'

105110

rfCH,

J Br

H C-Y
3

CH * H 2 C* CH

1-531-56
(errors uncertain)

M.S M.S.
R(0kf)

The
is

co-ordination around the nickel

atom

is

square planar.

That around the phosphorus atom


58/OS/X/0-27

tetrahedral

0-17, R(h0l)

0-25

V. Scatturin and A. Turco, 58/J.

Inorg. Nucl. Chem./8/447

C 18 H 8 Br

C 1S
Bistriethylphosphinehydrobromoplatinum(n)
Br

173s

C12 H31 BrP2 Pt


H 5 Cj

CRYST.

C 2H

a
b

\
H 5 C 2 -P-

Pt
I

P-dHs
C,H 2"5
a xa i

l_ab

= = =

2-26

(a (a

/
C.S.
fl
1

0-04) 2-0) (a (positions of light atoms uncertain)

2-56 93-9

= = =

0-07)

(C x )

Bonds

and

(and presumably also Pt-H) arc coplanar.


P. G. Owston, J.

0-126

M.

Partridge

60/AC/X/0-5 and J. M. Rowe, 60/AC/13/246

C12 H36
Si-G
1-88 (ass.)

Si 6

Tetrakis (trimethylsiloxy)silane

Si[OSi(CH 8 ) 8 ] 4 Si-O
1-63 (ass.)

/OSiO
109-5
(ass.)

,/SiOSi C 140 5

,/OSiC
107 4- 3

57/BCSJ/E/l

M.
[C12

Yokoi, 57/BCSJ/30/100

H N Pt
42
6

2+ 2
]

in Sesquiethylenediaminetrimethylplatinic

CRYST.

iodide

^En
Me
Pt-

Me
-En

\ /
Pt

Me Me

Pt-C or

(av.)

2-45
(errors uncertain)

Me

/ \ Me
The

<u y
shown above.
. .

crystallographic observations establish the diagrammatic formula

C.S. 2 (C 8 )

Octahedral co-ordination of each


R(hkO)

Pt,

with single bridging ethylenediamme.

0-143

M. R.

Truter and E. G. Cox

(in part),

56/JCS/X/0-3 56/JCS/948

C13 H8 Br2

3 : 3'-Dibromobenzophenone

CRYST. *
/_ab
l_bc /_cd /_de

= = c = d = e = / = g = x = y = =
a
b
(<x

1-41

1-43 1-42 1-35

1-39
1-43

L<f
Z_fa

1-50 1-25

Lg 1*

= = = = = = = =

124-5 118-6 115-3 125-3 116-3 120-5 126-2


117-2

1-80
0-04)

C.S. 2 (C

M.S.

The

plane, g l x, g 2 , rings is 39-9.


R(hkl)

common individual benzene rings are planar to within 0-01 A. They are twisted out of the by rotation about g through 22-4. The angle between the planes of the benzene
58/OS/X/0-14
S.

15 7

Ramaseshan and K. Venkatesan,

58/Experientia/14tl237

174s

C 13
Acridine (form
a1
a2

CH,N
III)

Cis^N

cryst. **

H
|c

H
C
|

a3
'

H <

^C^ ^C^ ^C^


' 3
I

o"C^i b^Ub 1
l4

a!.C^ 2 c3H

a*
fl

C
3

= = = = = =
= = =

1-43

a" =
a 12
a 13 a 14

1-37 1-43

1-38
1-42

1-36 1-44
!.

6*
b2

= = = =
_.

c*
c 3

1-44
1-43

c*
c5

1-34

38

^ag

c6
C7 c
a

a'

1-40
1-42

^-^~\ ^^-^ He' a>C-o8 <j7Ca* o>C'


|

^^^

"^

a**

cs

C4

1-38
1-42

c
(

a 10
(or

= = = = = = = = = =

1-09 1-08
1-12

0-98
1-06

0-84
!.

08

0-83
0-10 for
c)

0-0060-011
[f

for a)

H atom not resolved]


Za 1 c 1 =H6 Z* 2' = 124 Z 2* 2 = 108
1

Bond

Z^a 2 = = = = Za 6 14 = Za 14a =
Z.aa /_a*a* Z* 4 s
x

angles 119-8

121-0 120-6 120-3

119-2 119-1

/_bV*~ 123-0 Z* 14 6 = 119-3 Z 8 7 =H9-0 Z 7 13 = H7-7 Z* 13 *^ 123-7 Z* 1 * 2 = 117-2

/lifl"= 119-1

/aa
fl

121-5

Z* 13* 8 =118-8 Z* 8 9 =121-0 Z 9 10 = H9-7 Z 10 n = 121-7 Z 11a 12 = 119-7


<*

/ a s = /-

122 119
123-4

/.'

a *c* =

/^cW = Za 4c 4 =

130 108 131

124

Zc 7* 10
See f
9

109 128 112


117-2

Z 4 5 = H6

/ a e = Z' 8 9 = Z* 9' 7 =

/aW=

108 130 130

Z^V =
=
0-3

(o-

0-5

ZAV =
for

= Ze Za 12 * 1 =
9 12 a

117-9
c)

/_aa or /_ab,

6 for angles involving

C.S.

(Cj)

M.S.

R=

of the analysis suggest that the bond configuration about atoms c(a s , a) and c(a 7 a") , and that the molecule does not possess an axis of symmetry. The molecule 6 is bent about the line c(a a') through about 2 and each half-molecule is further distorted from the strictly planar configuration. ' 133 56/AC/X/0-3 (**)
results
is

The

significantly different

D. C.

Phillips,

56/AC/9/237

tC 13

H 15 N

c
in Glycyl-L-trytophan

M
= = a3 = a* = as = a6 = a7 = a8 = a9 = a 10 = an = a 12 =
a1
a2

175s

[C^H^NjOj] (zwitterion)

CRYST. **

dihydrate
1-399 1-390
1-353
1-411
A1 2

OJ>'

^c^
|o
1

b\o

o
3

b3
f1 c c c c
2

= = = = = = = =

1-256 1-286 1-226 1-430


1-307

It

1-405

H2 C

->

N
H

C H

cS
t

1-388 1-418 1-338

NH 3

3 4 5

1-470 1-329
1-483

jjV\o
a'

oJ,C

rf o*
ci

1-534
1-506 1-540
1-541

CH N H

(Average a

0-014;

^aW =
= = Z.a*a 5 = 2la 5a 6 = /.aV = = /.fla /.a 8 a' =
/_a*a 3 a 3a*
7

116-4 121-5 122-1 117-4 118-8 123-1

^a 7a 8 =
/.a'" 9 /_a*a 9 ^flSf 1
z. * % l_c a*
x

108-0
124-7

106-9
134-3

/.^a 1

= = = = = =

127-3
106-9 109-3 108-8

La a 10 = La ioa ii = n .8 La 10c 3 = 110-8 La llc 3 = 111-9


L<^ "6
1

a 2 and a 3 are less reliable) 115-1 /_c 3 - 4


/_c*b 3
2

117-3 120-2 122-0

= = Lc* 12 = Lb 3 a 12 = /_a 12 c i =
(a

122-8 124-8 114-1 121-0 112-1

La "4 2 =

127-9

LbW =

1-0)

C.S.

(C i)

The

indole ring, carboxyl groups and peptide groups are all planar. The plane of the indole ring makes dihedral angles 73 with the plane of the peptide, and 30 with the plane of the carboxyl group. The planes of the peptide and carboxyl groups are at 88 and intersect

approximately along c 3 The -NH 3 group forms three hydrogen bonds, one with a carboxyl oxygen in a neighbouring molecule and two with water molecules.
.

R=

0-165

56/AC/X/0-7 (**) R. A. Tasternak, 56/AC/9/341

176s

[C ]3

H 22 N
4

3]

[C18

HM N
4

3]

(zwitterion)

L-Leucyl-L-prolylglycine
a
1

CRYST. **
1-512

a*
fl

H,C

V CH CH
A
10

a*

V
2

H3C

\
cy
H,N

A' -CH

a5

\ c io
HN
"

a6 a7 a8

-Cj>'

a
fl

= = = = = = = = =

1-454 1-314
1-452

1-519

^497
1-517 or 1-507 1-527 or 1-480 1-499
1-542
c8 c

1-458

= =
= = =

1-339
1-492 1-262

1-515 1-510
1-511

A2 A3
A 4

1-247

1-236
1-272

CH 2
103-7

io=

(Average
a4

0-015,

and a 5

less reliable)

= z.* Lb^a 1 = /.fiSfl 1 = ^ah 1 = Z.^ 2 = ^c 2a 2 = l_c*b s = /_b*a* = ^aW = ZV =


1 **

125-4 118-2 116-4 114-5 122-2 115-3 123-2 121-4 113-3

111-2
(o-

= /_a 3 a* = a*a = Za * 4 = /A 3 = Z<^ = = /_c zc ,/c c = /_c b* = l_bW =


/_c sa*
5 5 5 5 5 h

/_aW
/.a'c 6

111-6 107-9 111-6 117-9


110-6 109-4

105-9 or 107-8 104-2 or 107-1 103-6 or 103-2 126-1 113-3 120-6 118-6 122-4

^a
^a

Za'a 8
/.a 8 a 9
s a io

ZV 10

109-9

118-9

V
is

C.S.

C,)
in

The molecule
prolyl

and glycine

residues very nearly coplanar,

an extended configuration with the nine atoms in the main chain of the and the amino-nitrogen of the leucyl residue
is

The dihedral angle between the planes In the pyrrolidine ring the bonds a 3c 3 c* are coplanar; a 4 and a 6 lie out of this plane either to one side or the other with equal probabilities in this crystal structure. All the hydrogen atoms attached to nitrogen atoms are involved in hydrogen bonds between molecules; the oxygen atom of the proline residue does not take part in the hydrogen bonding.
close to the plane of the leucyl-prolyl peptide group.

of the two peptide groups

102.

R=

0-13

58/AC/X/0-1

(**)

Y. C. Leung and R. E. Marsh, 58/AC/11/17

-14

CuH.Cl.Q

5-Dichloroanthraquinone
a
b
c

CRYST. *
/_ab =

d
e

= = = = =

1-36 1-35 1-39


1-41 1-41

/ =
S
h

1-36
1-46

y
x

= = = =

1-44
1-73 1-25

= l_cd = /_de = l_dh = ef = Lfgl_bc

121 119 122 115 119 122 120

/_dg

Leg
/_hx*
l_ey*
2

= =

121 116 122 116 120

=122

LJj>

Lgx 1

= = =

as.
M.S,

T (Q)

The outer ring system (af) and the chlorine atom, together with the corresponding centrosymmetrical atoms, are planar; but the central ring is distorted into the " chair " form with bonds g, h, x inclined to this plane. 0-25 R(hk0) 0-11, R{hkl) 0-19, R(hk2) 58/AC/X/0^3

(*)

M.

Bailey,

58/AC/11/103

C 14 H 8 N 2
QiH.Br,

C 14
9
see

M
/_ab

177s

For structural diagram

= = * = d = i = (a =
a
b

1-46
1-41

x
(a

= =

10-Dibromoanthracene C 14 H g Clg
:

CRYST. *

1-93

0-025)

U>c
l_cd /_de
/_ce

1-42

1-47
1-37

0-03)

/_X _

= = = = = =

119-2
119-2

118-8 116-5 124-6 116-5

C.S.

[average of chemically equivalent bonds (C t )

and angles

in

two independent moleculesl

M.S.
R(0kl)

The unit cell contains two molecules occupying independent centres of symmetry. The co-ordinates of each molecule were found independently. Both molecules are planar, symmetry mmm (D oh ). 0-13 0-16, R(h0l) 58/AC/X/0-35

()

J. See also Kitajgorodskij, Acta Physicochimica U.S.S.R./21/767 /1946; 21/899/1946

46/OS/X/0-4 Trotter, 58/AC/l 1/803


See also

Cl CuH8 V,
8

10-Dichloroanthracene
a
b
c

CRYST.
/_ab /_bc
l_cd
/_ce

1-40

119-7 122-5

1-38
1-41

d
e

1-46

117-7 123-7
118-6

1-40

/_de
/_ee x

1-74

122-9
118-6

/_ex

[average of chemically equivalent bonds; quoted]


C.S.

individual values not

M.S.
R(0kl)
=

The molecule
0-13, R(hk0)

is

planar with a r.m.s. deviation of 0-02


0-16

A
59/AC/X/0-11
.

(*)

Trotter, 59/AC/12/54

QiHs^O,

9
a
b
c

10-Dinitroanthracene
1-40
1-35
1-41

CRYST. *
l_ab

d
e

= = = = =

x
v

= =

1-45

1-24

Ibc
/_ce

1-45 1-40

/_cd

0-015) (o[averaged over chemically equivalent atoms; quoted]


C.S. T (Q)
(ass.)

l_de

= = = = =

119 124 127 116 116

Z**

Z^ex

l_xy

Zj'b'

= = = =

127 116 120

120

individual values not

M.S.

The anthracene nucleus is planar. The plane of the nitro-group makes an angle of 64 with it. The oxygen atoms lie at a distance of 0-96 A from the plane containing the aromatic rings and the nitrogen atoms. The tilt of the oxygen atoms is just sufficient to place the atom at the

minimum van

der Waals separations of 2-47

from the nearest hydrogen and 3-04 from the

carbon atom (intramolecular).

0-17

59/AC/X/0-2
J. Trotter,

(*)

59/AC/12/232

178s

C 14
9-Nitroanthracene

Cj,H s NO,
CRYST. *

Cu H,NOa

141g
1-39,
l-43 4
(ct

=
= =
C.S.
1

~ 0-01)

l-48 8 1-21-

1-43,

1-40,

= = /. = l_cd = /_ed = /* =
lab bc

122 117 122 121 118 125

= = LyY =
/ex
/_xv

117 118 124

[average of chemically equivalent bonds]

(CJ M.S. The anthracene nucleus is planar, symmetry mtnm (D 2h ), with maximum deviation of 0-012 A. The nitrogen atom also lies on this plane but the nitro-group is rotated 85 from aromatic plane
about * to increase the distance between " overcrowded " neighbours. [No allowance was made for the anisotropic vibration of the oxygen atoms.]
R(0kl)

0-12, R{hk0)

0-14, R(h0l)

0-20

59/AC/X/0-3
J. Trotter,

(*)

59/AC/12/237

C14 H10
a h
b
e

Anthracene

CRYST. **

= = = =

1-366
1-433

{a (a

/ =

1-399
1-419

(a
(o-

17') 0-004) 12 TO' (a (a Deviations of final carbon co-ordinates from mean molecular

1-436

= = = = =

0-004) 0-003) 0-003) 0-006)

= = Lfi/_eh = Lhg =
/_ab

12043'
120 34' 11843'
11930'

(a (a (a (a

/."/

= = = = =

10')

14')
8') 9')

plane:
(a, b)

(b,c)

{c,d)

= = =

+0-004 +0-010 +0-001

{d,g)
(g, h)

(A,/)

= = =

0-007 0-012 0-006

(f,a)

+0-010

C.S. I (Q)

M.S.

R=

deviations of the atoms from the mean molecular plane are significant and suggest that the molecule is slightly buckled. Chemically equivalent bonds were found to be identical; and the means of these, corrected for rotational motion of the molecule, are quoted here. 0-1 1 Main Vol. p. 238 [Refinement of data from 50/AC/X/0-6] 56/AC/X/0-30 (**) D. W. J. Cruickshank, 56/AC/9/915

The

CU H10 F4

Tetrafluoro-1

2-diphenylethane
a
b
e

CRYST. **
11730'

1-40
1-39

1-39 1-38 1-39 1-40


1-53

f^U-l

f
g
h

1-54
1-36 1-38

= = l_cd = l_de = L4 = Z> = Lfg = Lag = L&h l_ab


l_bc

Lg*
/_hx

1118'

12037' 1212' 1203' 11824'


122 22'

10919'

Lgy
Lhy Lxy

108 34'

106 25' 105 40'

11840' 11855'

11511'

C.S. T (C<) The seven carbon atoms in each half of the molecule are coplanar. The plane of the benzene ring is inclined 8519' to the plane through the central carbon bonds, g x hg i \ Cf. dibenzyl,

Main

Vol. p. 240.

R =

0-10

59/OS/X/0-13 D.

(**)

W. J.

Cruickshank, G. A. Jeffrey and S. C. Nyburg, 59/. AV^./l 12/385

C 14 H 12 N NiQ 4
2

C 14
Dicpc/opentadienyliron tetracarbonyl
a
b c

M
}
(a
0-03) 0-03) 0-04) 0-02)

179s

C14 H10 Fe2 O4

CRYST. *
85 95 95

1-82

1-87 1-75
1-12
1-21
2

/_b 2 c

d1
rf

}
(av.)

2-49
1-41

f
Fe-C
C.S.

(pentadienyl)

2-11 (av.)

{a

0-03)

iron atoms and the bridging carbonyl groups are coplanar. Around each iron atom, the bonds to the three carbonyl groups are directed to the corners of a distorted octahedron. The iron atoms are equidistant from the five carbon atoms of the nearest cyc/opentadienyl ring.

The

R(0kl)

0-128, R{hk0)

0-133

O.

S. Mills,

58/AC/X/0-22 (*) 58/AC/11/620

Cu HioOe Zn2j2H2 C14 H12 N NiQ2


2

Zinc salicylate dihydrate


See salicylate ion,

[C 7

_
6

3]

Bis-salicylideneiminatonickel(n)
1-41

CRYST. *
1-32

b
c

1-38 1-40
1-37
1-41 1-41

d
e

= = = =

1-29

1-84

1-84

1-44

C.S. I (Q)

= = = /jaW = 5 l_a a* = l_a 6 a l = /_a*a> = = ,/a'c /_aH = = l_be = l_cd = l_de


/.a^
2

122-4
117-6 121-6 120-7 119-0

l_a*a* l_a 3 a*

118-6 122-8 121-5 124-0 127-5 130-3

93-8

M.S. 2/m (C ih )

The molecule is planar with a standard deviation of 0-022 A. The co-ordination around the nickel atom is planar but the departure from the " square " arrangement is possibly
significant.

0-08
J.

59/AC/X/0-39

(*)

M.

Stewart and E. C. Lingafelter, 59/AC/12/842

C14 H12 N2 NiG4

Nickel (n) salicylaldoxime


a
b
c

CRYST. *

d
e

= = = =

1-39
1-40 1-40 1-86
1-83

/.dV =

= = f R = = a
7

1-34

2-52
1-42

= = = /_ca"> /^aW = /_a% = = l_be x = /_aa


Z.dV
l_dh

/J^ =

84 96 122
124 126 121 127 126 120

C.S. I (Q)

M.S. 2/m (C 2r )

Planar molecule, strong atom.

H bonding between

oxygens of the two residues on one nickel

0-15 L. L. Merritt, C.

56/AC/X/0-4

(*)

Guare and A. E.

Lessor, 56/ AC/9/253

180s

C x<
5
:

C 14 H 14 As 2 Br,
CRYST.
41
b2 4s

C14 H14 As2 Br2

10-Dihydro-5 10-dimethylarsanthren dibromide


:

a1
a2

a3 a1 a6

a
c
1

= = = = = = = =
1 -

1-46 1-38

1-26

1-44
1-49 1-47

= a8 = a9 = a *=
a'
1

1-42

1-43

1-38 1-53 1-48


1-53

i*
6s

a 11 a 12

= =

i"

= = = = = =

1-91

1-94
1-78

2-05
1-96 1-90

2-59
2-66

As --As"
l_ala 2

3-58
(errors uncertain)

La 2a 3 = La 3a* =

LaW =
/_a h a> /.a "a 1

/_bH* l_b%
/_b 6 b*

= = = = =
=
103-4 178-4

LAsnAsk 1
/_AsAs<c 2

= 127 = 122 = 118 Za 10a n = U7 ii a l2 = 123 o ^/ a = 112 Zfl 12 a 7 /_bW = 99 = 114 Z_bH 3 = m z* 3*
,/a'a 8 /_a*a 9 /_a 9 a 10
1

Lb 5 6 Z 6 3 Lb 6 a 12 Lb 2a 11 La Jo 5 La ?o La "6* La 56 3
fl

= = = = = = = =

123 126 131 114 118 117 122 124

LcW =
C.S.

1 (CO The molecule

with the two planar halves inclined at an As are probably coplanar, and the bromine atoms are situated on either side of this plane on the perpendicular line through As The As'-Br bonds c 1 and c 2 are significantly longer than normal covalent bonds. The co-ordination
is

angle of 157.

folded about the As K --As n The carbon atoms attached

line to

around As"
R(h0l)

is

probably pyramidal.

0-11, R{0kl)

=
:

0-14 (structure dominated by heavy atoms)

59/AC/X/0-14 D. J. Sutor and F. R. Harper, 59/ AC/12/585


cryst.

5
As---As As-I
3-56
2-80;

10-Dihydro-5 10-dimethylarsanthren di-iodide


:

2-98
(errors uncertain)

^AsAsI ^IAsI
see

= =

77-9;

107-2

174-0

For structural diagram


C.S.
1

C 14H 14As 2Br 2

(Cj)

The

light atoms could not be located; but the structure is isomorphous with that of the dibromo-compound. 59/AC/X/0-14 D. Sutor and F. R. Harper, 59/AC/12/585

14

H N
14

H3

C^^~\
T

p-AzotoIuene
a1
a2

CRYST. *
1-39
1-41

^>
]

<^^
5

a3 a4

3 J O

\\?

a* a6
a7

= = = = = =

b
c

= =

1-49
1-27

1-40
1-42
1-41

1-39
1-47

o^ ''oi^CHj
1

C.S. I (C4 )

= = LaW = /> 6a 6 = l_a*a> = /_a*a> = = /laifl = Lcb


La>a 2
2 3 l_a a
7

121-2

122 121-3
122-3

121-5
115-3
119-5

134-5

M.S.

The benzene

rings are planar

and are each rotated about


P.

b 1, e 2

by 10
58/OS/X/0-10 (*) Sci.j47A/323

0-17

V. M. Padmanabham, J. Shankar and

G. Khubchandani, 58/Proc. Indian Acad.

*"14"l6*2^2

c
Dibenzyl hydrogen phosphate
c1

M
2 3

181s

C14 H15

CRYST. **
a1 a2 a3

g'2

i/IS^V"
r\
o>

c c

/o'

c*
b1

42

= = = = = = =

1-469 1-545 1-566 1-545 1-465

a*
a5
a
7

= = = = = =

1-388 1-358 1-340 1-387


1-407

1-464

a 6 ==

1-376 1-499

= = a*' = a" = a 12 = a 13 = a 14 =
a3

1-374
1-389
1-382

a9

1-344
1-391

1-395 1-495

0(H)---0
(a c

(intermolecular)

2-494
(<t

0-004)

(a6

0-008)

0-012)

= = Z_c s c l = ZA 43 = = /jtc /ch* = l_bh* = Lbh 3 = = (Ccc = (bc


/_ch* l_ch 3
C.S.
1

108-3

/.b 1
2 14_ Z_b b

107-8 107-8

Za'a 1
l_a>a?-

103-8
104-2

117-2 112-8 109-6 122-3 118-8


0-2)

Z_a*a 3 Z_a 3 a*

Za 4 5
Z_a
6a 6

l_a*a>-

/.a 6 a 7

= = = = = = = =

120-9 120-7

121-9 118-7 120-8


118-5 119-2 119-9
(a oa

/_a l *a /_a 8 a /_a a a 10

/.""

^"a 12
,/a 12 a ls

l_aa 3
^fl 13 ai*
0-5)
0-7)

= = = = = = = =

119-9

119 9 120-6 119-7 120-9


.

n9-9
119-0 121-1

0-3)

(^ = =

Short intramolecular (O-C) contacts between non-bonded atoms are of type d, from 3-03 to 3-13 of type e, from 3-04 to 3-39
(C,) (Cj)

M.S.
R(hkl)

Each benzyl group

is
is

planar within experimental error;


88.

the dihedral angle between the

cH 1 and

b* planes

0-12 (unobserved reflections neglected)


J.

56/AC/X/0-6
D. Dunitz and J.
S. Rollett,

(**)

56/AC/9/327

^14"l6"2^2

2-Dimethyl-l

2-diphenyldiphosphine disulphide
(meso-form)

CRYST. *

= = a3 = a4 = as = a8 =
a1 a2

1-41

A1 A2
c
rf

1-39

1-40
1-42 1-39

= = = =

1-88
1-82

LaW =
/_a?a 3 Za 3a 4 /a 4a 6

1-98

2-21

^a 5a 8
Z.a*a 1

1-40

= = = = =

120 118 124 116 121 121

^a 1 * 1 Za 6 * 1

== ==

120 120

c.s. T

The bonds around


significantly longer

the phosphorus atom form a slightly distorted tetrahedron. Bond A 1 is than A 2 and provides direct evidence that there is no conjugation between phosphorus and the benzene ring.

0-13

60/JCS/X/0-3

(*)

P.J. Wheatley, 60/JCS/523

182s

C 16
Dichloridi-p-toluidinecobalt(n)
^

C 14 H 18 Cl 2 CoN 2
CRYST. *
/_tx

C14 H18 Cl 2 CoN2


H,C^

a?
Cli'

6/CH3 _ 6^CH
3

a 6

*y \*
t

<;

> N

*
j,

H<2 H2 2 C.S. 2 (C 2 ) Tetrahedrally co-ordinated cobalt.

= = = = =

1-39 (av.)

105 109 111

1-50 (av.)
1-45 (av.) 1-95

(a

((7

2-26

= = (a =

Z* 1* 2 =111
0-06)
0-03) 0-01)

/_xy
l /_y y*

= =

The

/>-toluidine molecules are rotated out of the x*x z

R=

plane to improve packing. 0-22 (three-dimensional)

57/OS/X/0-18
T.
I.
'

(*)

Malinovskii, 57 jKristallografiyaj2j7ZA:

C14 H 18 Cl

N Zn
2

Bis-p-toluidinezinc chloride
2-35

CRYST.

Zn-Cl

(a

0-05)
salt

(errors uncertain)

Structure determined roughly

by analogy with cobalt

See also

58/OS/X/0-29 57/OS/X/0-18

A. B. Ablov and T. I. Malinovskii, 58/Doklaay Akad. Nauk S.S.S.R./123I677 See also T. I. Malinovskii, 57 /Kristallografyaj2/734:

C14 H18 CoI


y

Di-i ododi-p-toluidinecobalt (11)


see

CRYST. *
110
Different packing

For diagram

C 14 H 18 Cl 2CoN 2

2-63

(a

0-03)

/i>y =

C.S. 2 (C 2 )

The
is

light-atom positions are inferred from the similarity to the chloride. caused by different halogen size.

58/OS/X/0-17
T.
I.

(*)

Malinovskii, 58/JTmto//ogrfl^a./3/364

See also ibid./2/734:

C J4 -14"28 14 H 2a N NiS d
i ''2 9i
'

*'

Bis-NN-di-n-propyldithiocarbamatonickel
N

CRYST.

H,C

S
/

H7C3
C.S. 2/m

/ \ Ni / \ C-N / S \ /" \ / C
$

C3H 7

H7

= 2-46 S-C = 1-83 N_C = M8


Ni-S
(errors uncertain)

There

is square planar co-ordination of nickel. propyl chains are dubious.

The

determinations of the positions of the

41/OS/X/0-3 G. Peyronel, 41/. Virf./103/157

c15

Q H,N
5

9 -Cyanoanthracene N
IX

CRYST. *
/_ab /_bc
Z_cd
l_de

C
jf
.

= = c = d = e = f = * =
a
b

1-42

1-39
1-41

1-44
1-39
1-43

L'f
/_fx

= = = = = =

120 119 120 118

H7
176

1-15

(average of chemically equivalent bonds)


C.S. R(hk0)
1

(C,)
0-12, R(h0l)

M.S.
0-15

mmm

(D ih ) within accuracy of analysis


59/AC/X/0-38
(*)

H. Rabaud and J.

Clastre, 59/ AC/12/9 11

C 15 H 15 CI 2 N 3 Zn
C]6 H10 O

C 15
9-Anthraldehyde

M
= = /_cd = l_de = Z =
/_ab
/_bc

183s

CRYST.
120 123 118 118 124

= = c = d = e = / = x =
a
b

1-42
1-41

1-43

1-45

= = Ze / = Z/* =
Zee
1

Ze/
1

124 111 125 127

1-39
1-46
1-21

12)

O-C

(average of chemically equivalent bonds) = 3-06 (intramolecular)

((7= 0-020)
C.S.
1

(C x )

M.S.

The anthracene nucleus has symmetry mmm (Z> 2 a) and is planar with r.m.s. deviation of 0-035 A. The aldehyde group is rotated about/ by 27. The aldehyde carbon atom and the oxygen atom are displaced on opposite sides of the plane through the nucleus and
the distortion of e/ is significant. 0-15

R{hkl)

59/AC/X/0-37
J. Trotter,

(*)

59/AC/12/922

C15 Hll03

pp'-Dimethoxybenzophenone

CRYST. *

H,C
C.S.
1

- O'

O-CH,

= = = = =

1-378 (av.) 1-475 (av.)


1-405 (av.)

(o-

(a
(o(o(ff

1-500 (av.) 1-280 (av.)

= = = = =

0-030)

1^2 Ze*e

0-030) 0-025) 0-028) 0-010)

Z*

*2

= =

115
123
c

(Cl)

M.S.

unit cell contains two crystallographically non-equivalent molecules. In each of these, one of the benzene rings is rotated about b, but the angles of rotation are different. [Publication suggests that further refinement is in progress.]

The

R{hkl)

= 0-26 (non-observed terms included)


I.

58/AC/X/0-9

(*)

L. Karle,

H. Hauptman,

J.

Karle and A. B. Wing, 58/AC/11/257

Ci 5

H 15 Cl N 3Zn
2

2:2': 2"-Terpyridinezinc chloride (form

II)

CRYST. *

a
b1

b2
6
s

= = = =

2-29
2-19
2-11
"
1

(ff

= =

0-03)
o-i)

Z* 1 * 2 = Z* * 2 =
1

2-34

(<r

/_b%*
/_b x a

= =

111 79 72
/_b*a

(ff

100 (av

G.S.

(Cj)

M.S.

mm
is

(C 2 )
(distorted trigonal dipyramidal).
flat,

Fivefold co-ordination round

Zn

The

terpyridine molecule

approximately

and

is

R =

perpendicular to the ZnCl 2 plane.

0-25

56/JCS/X/0-8 (*) D. E. C. Corbridge and E. G. Cox, 56/JCS/594

184s

C 16
Trisacetylacetonatocobalt(m)
see

C 15 H 21 CoO,
CRYST.
122-2
120-3

C16 H21 CoO


For structural diagram
x
b

a
c

= = = =

C 15H 2 iFeO
/_ac

1-91

1-26
1-32
1-51
{errors uncertain)

l_ab /_aa

/_xx /_bx

= = = =

130-5 88-2

135

C.S.
/?

(CO
Octahedral co-ordination round the

Co

atom.

0-18

58/OS/X/0-31

V. M. Padmanabhan,

58/Proc. Indian Acad. &t./47A/329

CuHsxFeO,
Hr
>

ch 3
/

Trisacetylacetonatoiron(m)
x
.CK,

CRYST. *

~\bl
Li
;Fe:

HjC^v
H,C-C
\

a
6
c

'CH
CH,

= = = =

1-95

^x 1* 2 =
/_xb /.ia

89-8
132-8

1-39 1-28
1-53

(a=

0-012)

lac /.a^ 2

= = = =

119-8

120 89-8

H
C.S.
1

CH

(C t )
Octahedral co-ordination round iron.
Acetylacetonate ring
is

planar.

0-23

56/AC/X/0-35 (*) R. B. Roof, 56/AC/9/781

Cadinol dihydrobromide
Br

CRYST.

H 2 C^
o"|o

CH
n
|

a*CH 2
3|

C^o* o^.CHs >CH 2

BrV

^C^
H, "i

XH

1-53
a2

|o 13

o^CH
H 3 C"^

i4

73

= =

1-54 1-54
1-55

a 10

~"CH 3

1-54 1-54
ii

H,C

1-56

1-57

= = a" = a 12 = a1* = a 16 = = b1 = A2
a

1-54 1-54 1-54


1-55

1-54
1-55 1-85 1-99

(rorj uncertain)

C.S.

(C x )

The two

~ 0-22

rings are in the " chair " form, iraw-fused. Both bromine atoms are axial. The wopropyl group is equatorial but the terminal G atoms (a 14 ) and (a 18 ) could not be localised. Free rotation about a 13 is suggested [though not tested by calculation].

58/OS/X/0-16
F. Hanic, 58/Collection, Czech. Chem. Commun.j23/ 17 51

C 10 H 16 N 2 NiO 2

c 16
P,.

185s

C16 H10 Mo 2 O6

Bis^c/opentadienylmolybdenum tricarbonyl
a1 a2
1

CRYST. **
c1

2

^<^
= = = Z_a*a s = laW =
/.a 1 * 2 /_a*a* ,/a 3 a 4

SL* /A
h

a3 a1 a6

^
a

(a

= = = = = =

1-42 1-42 1-42

b1
A2

A3 A4 A5 A6 A
7

1-44
1-37

0-021)

A8

a^l^S
106-0 109-4 105-7
108-8

(a

= = = = = = = = -

2-38 2-37
2-30
2-32

(a

= M7, = 1-16 = 1-16 = 0-017) = = = = =


3-22

2-36
1-95 l-96 5
1-97

d
(ct

0-005)

0-015)

./i 8 * 6

l_bW =

78-9 77-2

Z*V = /_db* =
The molecular mirror plane
their inversions, the

72-1 71-1

Z< z< z<

W
:

A7

A8

176-4 174-4 173-7

110-1

C.S. T (Ct )

M.S. 2/m (C 8ft )

contains the metal atoms, the bonds A 6 c 1 and carbon atom a 1 , a 5 and its inversion. The substance is diamagnetic. There is considerable internal steric strain, with some short intramolecular non-bonded distances. For values, see the original paper. 0-12 [non-observed terms omitted] 57/JCP/X/0-2 (**) F. C. Wilson and D. P. Shoemaker, 57/JCP/27/809
,
,

[C16

16

Ag]NOs

cpc/oOctatetraene dimer-silver nitrate 1:1 adduct (m.p. 38-5)

CRYST.

Mean C-C

1-55

Mean
(errors uncertain)

G=C =

1-35

The
C.S.
1

crystallographic observations are consistent with the chemical representation

of the

solution

shown above.

(Cj)
Silver
is co-ordinated to the double bonds of two adjacent molecules. 0-29 (without unobserved terms) 0-37 (with unobserved terms) See also [C 8 gAg]N0 3 S. C. Nyburg and J. Hilton, 59/AC/12/116

(three zones)

59/AC/X/0-29 59/OS/X/0-16

F. S.

Mathews and W. N. Lipscomb,

59/J. Phys. an./63/845

C^H^NiO,

Bis-(N-methylsalicylideneiminato)nickel(n)
a

CRYST.
/_a>b^
Z_bc

1-80 1-90
1-30 1-46

b
c

l_cd
/_de l

d
e

1-40
1-28

f
g
h
C.S. T

Z/* 1
/_ee
(errors uncertain)

1-56

2-68

= = = = = = = =

96
125 122 124 126 127 120 125

The molecule
increases h\

not quite planar, although the benzene rings are planar. The distortion but the observed value is still short, which may indicate hydrogen bonding.
is

R=

0-12

59/OS/X/0-15
E. Frasson, G. Panattoni and L. Sacconi. 59/J. Phvs. CAm./63/1908

186s

C ia
Annotinine bromohydrin

C 16 H 22 BrNO a
CRYST.

QeH^BrNOa

HC
-a<

CH '/>"<V CH^is
u
H,C
5

1-55 1-46 1-52 1-48


4

1-55
,ii

b1

= = =

1-50
1-55

A* b* A*
cl

L CH
OH
CH

,13

1-54
1-55

IU CH

1-58 1-55
1-53

,14

H 2C
C2

1-54
1-55 1-58

c2

c*

= = = = = = =
=

1-49 1-34 1-24 1-39


1-42 1-47

1-40

1-54
1-57

1-94

H,C. 1

\ /
C
Hj

\ C / CHV
H2

'Br

l_a 2 a s S/,5 a ,/a s 5^17 a Za 6

= =

A" 17

fl

12

12.1

110 104 109 108 118 113

= /.a 7 * 8 = /_a*c 3 = /_c 3c* = /_cW> =


l_aW =
/_b l b 2 /_b i a t /_a*a 3
'

/_a 17 a*i_ 118 110 /> 6a 7


111

,/a 17 a 13 Z.a 13 a 11

109 115 112 100 107 112

Z* 14 18 /ya 17
/_aa

/> 15a 16 Za 12a 13


,/a B a 16 /.a 16 a

= = = = = =
= =

/.a 1 'a 11

110 105 112 117 108 104

89 86 90 85 119 121 124 118


116 109 115 109 110 119 117 109 110

= = = /_aW = /_b*b* = UaH* =


/_a l a s

96
110 121 127 116

^ai*

^aV
./rfa 8

Z6 4a 7
1

= = = = =

G N

ZA

o
C.S.
1

/_a 13 c* /a 8a 6

(CJ
bromine atom.

All six-membered rings are in the " chair " form,


to the

and the hydroxyl group is trans with respect of the methyl group is directed towards the lactone ring. The investigation confirms independently the chemical structure proposed by Wiesner et al., 57 jChem. and Ind.j 1019.

The carbon atom

R=

0-21

58/AC/X/0-28

(*)

M.

Przybylska and F. R.

Ahmed, 58/AC/11/718

*-is"io

187s

C^H^O,

/3-Ionylidenecrotonic acid (rrans-isomer)

CRYST. *
1-564
1-537

Hj

CH 3
I7

/ H /a"
^C.
H 2C
ni

o
\b'

^0>

C ^O 10 0^C^I2 ol^C^fcl C OH H H

H 2C

C^-CH,

,15

= = a3 = a4 = a5 = a = a7 = a* = a9 = a 10 =
a* a2

a" =

1-452

1-493
1-502

1-500
1-327

1-499

1-314 1-479
1-346
(-

= a 13 = a" = a 1B = a 16 = a 17 = 41 = 6 =
a 12

1-339 1-463

1-500
1-601

1-566
1-548

1-244
1-325

O(H) O

0-02) 2-67

= ^a 14a a = ,/aV* =
</a 18a 14

ZaV =
5

110-0 112-4
106-2

112-7
106-6 108-7

ZV
1/72

= = l_a 6a = Z.a 18 a = Za 5" 6 =


La 3a*
/_a*a 6
1

110-6 113-3 110-4 124-1 125-5


121-7

Z* 2/jS
C.S.
1

115-6

= = = /.a 7* 8 = /_a*a = Z.a 9 a" /_aa = ^aa 10 =


l_aW /a 7* 1

119-2 119-0 130-0 125-5 115-9 124-3 119-8

/_a ioa ii

La "a 18 = La 12a 13 = La "61 =


, :

125-2 122-6 120-8 122-5 122-3 115-2

/_bH*

Lb *a 13

= =

(Cj)

analysis establishes the conformation of the molecule. The conjugated side-chain is approximately planar, and is trans throughout, The conjugation is continued into the cyclohexenc ring with the double-bond a 1 cis with respect to a 8 R(hkl) = 0-26 [Non-observed reflections included] 59/AC/X/0-16 (*) E L. Eichhorn and C. H. McGillavry, 59/AC/12/872
.

M.S.

The

c]8
^"18 "10

Chrysene
a b
c

CRYST. *
1-44
1-39
1-41

d
e

= = = = =

1-41

1-43
1-42

1-39

1-39

/ = g = h = = j = k =
i

1-40
1-41

1-40

= = = de = Lef = Lfg=
/_ab
l_bc /_cd

122-4 121-5 116-3

/_gb Z_ag /_gh


l_hi
l_ij

125-9 115-6 122-7

= = = = = =

114-9 119-4 118-3 121-1 121-4 115-5 123-8

Z.i*=
/_ka

c.s.
R(0kl)

(Q) or 2 0-13, #(A0/)

(O =

M.S. Molecule planar 2/m (C 2 /,)


0-09
see

For theoretical values

H. O. Pritchard and

F.

56/AC/X/0-5 (*) H. Sumner, 54/PRS/A226/138 D. M. Burns, 56/ AC/9/3 14

188s

C
1
:

1I>

H 10

QsHu
H
C>

10-Benzofluoranthene

CRYST. *

HC' HC
sr

c- 1-c'

CH
\

cf
HC,

C
,>
\h

/
-CH

CH

c
H

= = c = d = e = f = g = h = = = k = I =
a
b
i
.;

1-43

1-40

l_ab l_bc l_cd

1-43 1-37
1-42

de
/_tf Z_fa

1-36
1-41

LSt
/_gh

1-34
1-47 1-37

Ihx

= = = = = = = = =

119 124 119 115 130 113


121 125-5

Ljk

114

= = Z-kf = Ldl = = /I* = /.'g l_ka = gg = /_m*


z/

121
120-5

118
138-5
106-5

109 129 109 132

1-44
1-49

(
as.
M.S.
1

0-019

<

<

0-044)

(Cx)

The molecule is planar with maximum deviation of 0-041

R=

A and the probable symmetry mm (C2c


is

0-13

56/AC/X/0-21

(*)

H. Ehrlich and C. A.

Beevers, 56/AC/9/602

QgH]12
a

2-Benzanthracene

CRYST.
1-36
/

i^v
/

ft!

^n

^S^^ ^sv^u
/

pX /

fc^C.S. R{hkl)
1

N^e

= = e = = e = / =
4
<f

1-43

g
h
i

1-37

1-34 1-44
1-50
1-42

i
k

= = = = =

= = = =

1-53

1-26
1-35 1-38
1-55

m=
n
o
/>

1-39 1-30
1-49

r j
t

1-60

= = = = =

1-32

1-40
1-43
1-45

1-48

angles not quoted


{errors uncertain)

cT^~^c

(Cj) 0-22

Molecule planar [F reliinina ry r epoit on iy]

(C,)

56/OS/X/0-5
P.

H. Friedlander and D. Sayre,

56/JVa/ure/178/999

QsHuFe

Di-indenyliron

CRYST.

Fe-C

2-1

(av.)

C-C

1-43 (mean)

Mean Mean

angle in benzene ring 120 angle in five-membered ring

108

{errors uncertain)

R(hQl)

C.S. I (Q) 0-116

R(hk0)

0-192 (assuming

some

disorder)

The indene rings are in parallel planes, and the molecule The iron atom lies between the five-membered rings.

has approximate symmetry 2 (C 2 ).


J. Trotter,

58/AC/X/0-1 58/AC/11/355

C 18 H 20 C18 H 16 N
The data
was ruled
out.

Cj,

M
The planar
<f>

189s

Triphenylamine
are consistent with a non-planar

model of 3 (C s ) symmetry.

structure

C-C
1-392

G-N

Z.CNC

0-006

1-42

0-04

116

47

<^ is

the angle between the plane of the phenyl group


three-fold axis.

and the plane which includes the

C-N

bond and the molecular


3 (C s )

Y. Sasaki, K. Kimura and

M. Kubo,

59/JCP/E/5 59/JCP/31/477

C18 H20

3:4:5:6:9:

10 :11: 12-Octahydrochrysene

cryst. *
/_fg
/_gh
l_hi
/_ij

g= k=
i

1-36

ab
l_bc /.cd
l_de /_ek

1-44
1-46 1-39
1-42

= =

h=

/lAa

= = = = = =
=

115-0

107-5 109-1
112-0 121-9 119-3 114-5

= = = =

126-3 119-7 115-5 122-1 121-7 123-6 122-3 119-0

^A/
CS.
T (Q)

= Z# =
/_ef
2

/.jk=
1

^l;

a=

The benzene

displaced 0-16

ring and the carbon atoms (a, b), (d, e) are coplanar. by about 0-43 A on either side of the mean plane.

Atoms

(b, c),

(c,

d) are

58/AC/X/0-3

(*)

W.

G. Ferrier and J.

Iball,

58/AC/11/325

M
[C]8

190s

C
3 ]<

[C 18

H 20 NO

3 ]+

H NO
20

in Erythraline

hydrobromide

CRYST. **

CH
6 'l

4CH
CH
o^C
3

^CH

HiC^
,

-CH
B

v
"\

0.6"

o>
|o'<

Chio"

o> c s
c

>
2

= =

1"

-CH
Ic2'

H2 C

la"

a"
1

a1

= = a3 = a1 = a5 = a = a' = a 8= a9 =
a2

1-57 1-56

1-54
1-50
1-35 1-46

1-49 1-30
1-42

= = a 12 = a 13 = a1* = a 15 = a 14 = a 17 =
a io a 11

1.54
1-47

1-36
1-40

1-35 1-40 1-40


1-42

= = A3 = A4 = A5 = A6 =
b1 A2 c1

1-36
1-47
1-35
1-32
1-41

Za x a 2 = ^a 2a 3 = Za 3a* ==

i W
=
=s

Perspective diagram

1-39
1-48

c*
c 3

= = =

1-47 1-52

N(H)--Br

3-26

115 111 106 ^a*a == 122 122 ^a^ 6 117 Z.aW 133 /_a*a s 110 /.a'a 8 113 ^a'a 2 100 ZflV 115 /_a B a 9 101 /_a 9 c* 106 l_ch 3 120 /jcW 115 l_ch 3

Z_c*a
Z.a 10 a 11

l_a^a

= = = = = = = = = = =

= /_a 11 a^ = Laa =
l_aa
/_a l3a _a^ 3 b^ /_b l a

l_bW
l_b*b*

IbH*
/_b*a /_b*a

= = = = = = =
= =

110 112 118 124 118 =3 120 123 129 109 104 106 107 112 129 119

l_aa
Z.a 19 a"

^a^a 1

= = =

119

121 117
108

ZaV
/_ah 3

=121

=
= = =

^A sa 3 ^A 5 4 IbH*
fl

104 113 119

/_aa

as.
M.S.

(C i }

The chemical
and

constitution of the alkaloid, represented

the X-ray analysis.

Ring

is

by the above formula, was established by considerably distorted from the " chair " form with bonds a 1

a 11 coplanar with the


A 1 , A 4 are

benzene ring D.

The methoxy-group and


Bonds

the nitrogen

atom are

in the as-configuration.

coplanar with the benzene ring.

0'

143, R{hkl)

0-14

W. Nowacki and G.

F.

58/OS/X/0-1 (**) Bonsma, 58/. Krht./110/89

Cn>H 16 Br 2
QgHaaOgPtj

C 19
Ethyl (trimethylplatini)acetoacetate dimer

M
{a (a
(a (a
(<j

191s

CRYST. *

e HjC^ \b^O-Cld> H 2 oLPt^ c <CH


j

Co-'c

52

01

'

CH

AP-O^J
H,C

7CH

^.CH,

= = a3 = = = = = * / = g = h = =
a1

2-14
1-96

a*

2-17

2-19
1-21

a"

1-70

(a
(o-

2-56
1-45 1-45 1-75

(a
(ff (o-

1-16

(a

= = = = = = = = = = =

0-09) 0-07) 0-10) 0-05) 0-09) 0-16) 0-09) 0-09) 0-10) 0-19) 0-16)

l_aa l_ba
/_ae

= = = =

l_de

94 84 89 86 87
119 142 127 108 119 114 102 108 100 135

(o-

(a
(<7

(<X (or

Abh 1 =

(a (a
(o(o-

= /_c*d* = l_dW =
l_cW

(a
(<x
(ex

CH }

AdV = = Lis = .gh = l_cH /JH =

(a (* (*
(a

99

= = = = = = = = = = = = = = = =

4)

4)
3)

2) 6)
5)
7) 7)

10)
7)

6)
5)

5)
8)

13)
10)

/?

C.S. of dimer I (Q) 0-088

60/PRS/X/0-2
(e)

(*)

There

The

octahedral co-ordination around Pt, one of the bonds structure is very similar to that of C 24 48 4 Pt 2 (q.v.).
is

being unusually long.


Truter, 60/PRS/A254/218

A. C. Hazell and

M. R.

Ci.H18 Bra O

S-Di-p-bromobenzylidenecpc/opentanone

CRYST. *

= = = a = a4 = a5 a = = a7 = a8 a = fllO = a" = = b = c
a1 aa

1-42 1-42

1-40
1-41

1-40 1-39 1-46


1-37

1-44
1-51 1-51

1-13 1-89

= = /la 3 a 4 LaW = = /_a s a* = Z.a'0 1 = /_ala 7 = /_a s a = /_a a s /_a*a* = /.a 8 a 10 = Za 9a 10 =


/.a 2 a
7 7

^aW =

./a 10 a"

/a 9a 9
[recalc.

121 118 120 123 119 120 120 120 123 125 141 91 117 134

by O.K.]

C.S.

(C,)
is
is

The molecule
configuration

not planar, the two benzene rings being rotated ted about a 7 .
established.

The

trans-trans-

R{hk0)

0-22, R{0kl)

0-19

[structure

dominated by heavy atoms] K. A. Becker, K. Plato and K.

57/OS/X/0-5 (*) Plieth, 57/. Electrochem./61/96

192s

'2

CioHseO,
CRYST.
2.3

*-'19"3e'-'2

cK-DL-11
10-2

12-Methyleneoctadecanoic acid
a
1

18-13

CH 3 (CH 2 ) 5

(CH 2 ),C0 2 H

a*
a3

= = =
C-C

1-41

1-42

/_a 2cc

= =

126
121

1-54

0(H)---0
H
12
l|

2-70

(chain) (chain)

/_ CCC

= =

1-58 (av.)

(140 1-70)
(103111)

108 (av.)

C.S.

(Cj)

(errors uncertain)
is

M.S.

is shaped like a boomerang, with a bend at the eu-substituted carboxylic acid group is planar; the plane of the chain then twists 11 through about 20 from c 1 to c 5 after which the carbon atoms are approximately coplanar to c The group. acid carboxylic 33 the plane of with the The cyc/opropane ring makes an angle of 11 8 There is thus chain beyond the ring is approximately planar and oriented as is the chain c -* 2 1 19 ring, relating cyclopropane of the (a a , rough non-crystallographic mirror plane through c )

The molecule

not straight but

eyc/opropane ring.

The

1 11 and c 12-c ls is 118. the carbon atoms on either side. The angle between the chain axes of c -*; lactobacillic acid and occurring naturally This compound is believed to be a racemate of the similarity in the diffraction data (cf. 57/JACS/X/0-3) indicates that an analogous crystal structure

can be expected

for dihydrostearolic acid.

59/AC/X/0-20

B. Craven and G. A. Jeffrey, 59/AC/12/754 Ref. to T. Brotherton and G. A. Jeffrey, 57/JACS/79/5132

'20

C, n in Co0,, '20**10

Diphenylacetylenedicobalt hexacarbonyl
C 4H S
a
b
c

CRYST.
138 78

2-47
1-96 (av.)
1-75 (av.) 1-46 (av.)
1-42
(av.)

l_de

Ibd

68

/Job

d
e

For

other

angles

see

original

paper
{errors uncertain)

f
C.S.

1-23 (av.)

M.S. 2m (C 2t) ) except for the benzene rings 1 (C ) t Co-ordination round the cobalt atom is distorted from octahedral. There is a metal-metal bond. Co-ordination round the acetylene carbon atoms is distorted from tetrahedral. 59/JACS/X/0-1 0-16

W. G.

Sly,

59/JACS/81/18

M0"12

3:

4--Benzopyrene

CRYST. *
i

p/\9
o
r\

Jj^v!!

y
b

{^
C.S.
1

m 1

^*^/^
t

s^*****

^^T''*

= = c = d = = / =
a
b
e

1-43

1-39
1-40
1-51

j
k
I

= = =

1-41

q
r

1-38
1-42

1-43
1-42

1-33
1-42

m=
n
o

(C t )

h^^g

f^ed^^c
cimately planar;

g
h
deviations:

= =

1-39 1-46

= = =

1-40
1-42

1-35

= = s = = u = v = w = * =
t

1-47 1-42

1-43

1-44 1-46
1-41

1-42

1-44

c(v,

w)
e, t)

c{d,
c(c,

d)

R{0hf)

0-12, R(hk0)

R(hkl)

0-17

0-101 Khi) [Preliminary results, analysis to be extended]

= = = =

0-087 0-067 0-067

56/OS/X/0-2
J. Iball

(*)

and D. W. Young,

56/JVatar/177/985

C 20 H 32 As 4 I 2 Pd C20 H20 Br2 N4 Ni


Ni-Br
C.S.
1

C^
Tetrapyridinenickel(n) dibromide
2-58

193s

cryst.

(Cj)
0-24, R(h0l)

R(hkO)

Light-atom distances assumed (errors uncertain) M.S. 2/m (C zh ), except for slight tilt to pyridine
0-30

rings

58/OS/X/0-30
A. S. Antsyshkina and

M. A.

Porai-Koshits, 58JKristallografya/3/676

C20 H20 Cl 2 CoN4 Co-Cl = 2-32


C.S. 222

Tetrapyridinecobalt(ii) dichloride
(a

cryst.
(cr

0-01)

Co-N

1-99

0-05)

(D 9 )
Chlorine atoms
trans.

Octahedral co-ordination around the cobalt atom.

54/OS/X/0-11

M. A.
CjjHjjCljjNaNi
Ni-Cl

Porai-Koshits, 54/ Trudy.

Inst. Krist.

Akad. Nauk S.S.S.R./10/m

2-38 2

(o-

0-005)

Tetrapyridinenickel dichloride Ni-N = 2-00


Chlorine atoms
trans.

cryst.
(a

0-005)

C.S. 222 (> 2 )

Octahedral co-ordination around the nickel atom.

54/OS/X/0-11

M.

Porai-Koshits, 54/ Trudy

Inst. Krist.

Akad. Nauk S.S.S.R./10/117

C20 H2g O8 Th
H3

Thorium(iv) acetylacetonate

cryst.

C^ g
c'

h
CH
I

'o\

Th-O
C
lj

2-41

/OThO =
(errors uncertain)

70

H
C.S.

>^ ^97 ^CH, H


CH
3

(C x )

M.S. 222 (D 2 )
eight-fold co-ordination in

Thorium has

a slightly distorted Archimedean square antiprism.

58/OS/X/0-6
D. Grdenid and B. Matkovid, 58/JVator*/182/465

C20 H32 As

I2

Pd

Bis-(o-phenylenebisdimethylarsine)palladium(ii) di-iodide
I

cryst.

(CH 3 ) 2 A$

L
I

^Pd-" "~~r^> /r^r" ^^* "As^^


(CH,),
|

(CH 3 ) 2 AS

2-38

3-52

^^A*^^^^^
(CH 3 ) 2

(errors uncertain)

C.S. I (Ct )

M.S. mmm (D ih ) Square planar co-ordination by As atoms.


C.

The iodine atoms complete a distorted octahedron.


56/OS/X/0-26
R.
S.

R=

0-14

M.

Harris,

Nyholm and N.

C. Stephenson, 56/JVato/177/1127

194s

Cjj

C 20 H 42 Cl 2 N 2 P 2 Pt 2 S,
cryst. *

C20 H42 CI 2 N2 P2 PtjS2

Dichlorobistripropylphosphine-jiAjit'dithi ocyanatodiplatinum (n)


a
CI

b
'

= =

2-37 2-16
2-05
1-66
1-31

(ct

(a (a
(<r

= =

0-06) 0-05) 0-28) 0-28) 0-39)

Pr,pk

d Pt - 5

c/^-cU' / ~~~PPr
Pt

=2-44

=0-06)

/
Cl"
C.S. I (Q) 0-11

-N 7-C~-. s /
f

= = / =
d

(o((7

= = =

= = = Z = l_ef = l_df =
Za& Z* led
is

89-7 96-0 101-0 100-7 167-8 147-7

(<7

2-0)

((7=2-1)
(a (a (a (a

= = = =

8-1) 9-7)

25)

23)

{errors in

C-C

Aonrf distances uncertain)

Except for the propyl groups, the molecule


P. G.

almost planar

R =

60/AC/X/0-6 (*) Owston and J. M. Rowe, 60/AC/13/253

c21 C2] H 13 N
?, 3 : 4-5
i

6-Dibenzacridine
a1 a2 a3 a4 a5

cryst. **

a
a7

a8

= = = = = = = =

1-455

1-410
1-400 1-408 1-376

= = a 11 = a" =
<z

1-463
1-387

b
c1
c 2

a 10

1-428 1-418

c*
c 4 cs

1-434
1-419
1-367

c
c7

= = = = = = = =

1-350

108
1-07 1-16 1-08

1-10
1-02

101

= = Z 12 6 = Za 1 a 12 = Z* 1* 2 = Za 1a 11 = Za"a 2 = [o{a, b) =
Z*i Z&a 1
C.S.
1

116-6

Z 2

117-6 123-4

119-0 121-1 118-3


120-6
0-009]
(Ci)
(C,)

= = Z_a*a s = Z 6 8 = Z sa"= Z" 8" 7 = /_a a"=


<*

120-4

/.a 3* 4

119-3
121-2 121-0 117-4 121-6 120-9

= = Z<* 9 = Z<* Z 9a 10 = / ioa u = 10 = /_a


/.a 7 * 8
8 9
li!
fl
<

122-4 118-1
121-3 119-6

Z 7" 10 = Z' 6* 9 =
/_c*a*

120-5
126-3
115-6

Z* 3 5 =
/_c*a*

119-1
117-7 121-1

n9-l
118-3

<>a

Z' 5 8 Z* 5* 7 Z 4* 8 Z 4" 5
**

= = = = =

118-3
118-4

H6-l
121-8

= _cW = Z<^ 3 = Z' 1* 3 = Z* 1* 2 =

H8-0
120-4

H9-0

[ct(c)

0-08]

M.S.

The molecule

is not strictly planar. Deviations from planarity in the two benzene rings appear consistent with intramolecular repulsive interactions. The r.m.s. deviation of chemically equivalent atoms is 0-017 A in the benzene rings and 0-010 A in the acridine nucleus. 60/PRS/X/0-3 (**) R. Mason, 60/PRS/A258/302

[C 21 [C 21

H 28 NO]+ H NS
21
2
2

M
in 3
:

195s

3'-Diethylthiacarbocyanine bromide

CRYST. *

Bond distance values assumed. Refinement in two dimensions produced no significant changes.

C.S.

(Cj)

M.S.

R(hkO)

(Cs ) within limits of analysis. The cation is planar with the exception of the two methyl groups. planes containing b 3 , a 9 , b 6 , a 18 are approximately perpendicular to the ionic plane. The conjugated chain is in the extended form and the sulphur atoms are cis with respect to this. 0-14 0-19, R(0kl) 59/JCS/X/0-9 (*)

The

P. J. Wheatley,

59/JCS/3245

[C21

21

N,S,]<

in 3

3'-Diethylthiacarbocyanine bromide-ethanol
solvate

CRYST. *

For bond diagram, see above distance values assumed. Refinement in two dimensions produced no significant changes. C.S. I (Ct ) or 1 (Cj) M.S. Cation not planar, unlike solvent-free form {cf. 59/JCS/3245). All atoms, with the exception of the two methyl groups, lie in two planes inclined at 8 to each other, the twist occurring at bond a 8 The methyl groups lie on opposite sides of the cation. 59/JCS/X/0-9 (*)

Bond

R(fikl)

0-14, R(hk0)

0-17

P.J. Wheatley, 59/JCS/4096

in

D-Methadone hydrobromide (monoclinic form)


ai a2 a3

CRYST. *

a*
a8

a3

N O
120-5

a'

= = = = = = =

1-58

a8 a 10

1-59
1-53

a"
a 12

1-55 1-38 1-40 1-37 1-38

a"
a1*

a 8 ==

a" a"

= = = = = = = =

1-41

" =
fl fl

1-57 1-55
1-57

1-36
1-43
1-41

18

19

a 20 b
c1

1-37
1-42

1-42

c*
c 3

1-40

= = = = = = =
= = = = = =

1-56
1-21

1-55 1-49 1-48

(a <~ 0-03)

Za

15 a 18

121 113 119 120 118


122-5
13.14 14.16

/.a 16 * 17

/_a>->a>* a 18 a 19

Z.a 19 a i0

zy 18
/_a*a 13 /_a 3 a ls

120 119
(a

Z.a^c 1
1-6 approx.)

= = = = = = = = =

121
120-3

/.a^c 1
/_c 3c^

109 113 114 108 101 111 109

/_c x c*
3 2 /ic c

l_aH
3 l_a b

104 119 113 108 119 122

CS.
R(hkl)

(Cj)

The

absolute configuration, in this form, of the molecule was determined.

0-143

58/AC/X/0-29
A.

(*)

W. Hanson and

F. R.

Ahmed, 58/AC/11/724

196s
Bis (hydroxy dury l)methane
CH, CH,

C 21 H 2g O,
CRYST. *
a7 a8 a9

*^2l"28"a

142
I

H,C^a"

./ C

,CH 2

,CH 3

1-37

1-34
1-38

a1 "
a 11
b

**C
HO'

,C?' H C CH,
3

-OH

1-40
1-35

= = = = = = = = = =

147
1-60
1-51

1-49
1-56 1-35

|a'

CH 3

(a

2)

CH 3
120-7
119-1

/a l a*
/_a s a l

=
=

117-5

^a
l_a%
Z_a s b

1*

117-6

1224
120-1
119-9 119-8

Z_a 6 a 1J b /_a 511 a /_a a a 7

123-8

124-7

= =

117-7 119-6 119-8

/_a % a* /_a 3a 9

119-7 118-8

1224 1174
119-2

Z.a a a a

Za Ba 6 =

Z.a s a 10

121-2

C.S. 2 (C,)

The methylene carbon atom


rings (planar within 0-009

lies on the two-fold symmetry axis, A) are mutually inclined at 86.

The

planes of the aromatic

R=

0-13 (hydrogen contribution included)


B.

56/AC/X/0-25 (*) Chaudhuri and A. Hargreaves, 56/AC/9/793

~M
v*2 2 ri] S

12-Benzoperylene
e = / = = A =

CRYST.

*vXX
I
6

a
b
c l c

= = = =

1-48

142
1-38

140 143
1-44 1-40
(or

j
k

= = =

142
1-42

m=
n
o

1-40
1-40

145

140

~ 0-02)

= =

141
1-37

J
J

Average of chemically equivalent molecules.

C.S.

(Cj)
("

M.S.

r*j

(C a ) planar to within 0-025 A. The variation in bond distance along central bonds from a to c (" closed " end) of molecule is significant. Original paper quotes theoretical bond-distance values. Cf. C g0 14 0-2 1 [Refinement of structure reported in 48/JCS/X/0-2, using old data 59/AC/X/0-10 (*) Main Vol. p. 250 J. Trotter, 59/AC/12/889

mm

open " end)

C 22 H 20 N 6 NiS
*-'22"l4

M
1
:

197s

2-5

6-Dibenzanthracene (monoclinic
modification)

CRYST.

= = c = d = e = / = g =
a b

1-40

141
1-39 1-40 1-45 1-40 1-40

= = j = k = = m= n =
h
*

1-38
1-43

p
q
r

1-44
1-40 1-40
1-37

s
*

= = = = = =

1-40 1-37 1-43 1-38 1-40 1-45

a
v
a>

>
z

= = = = = =

1-40
1-40

1-39
1-41

1-40
1-40

1-44

(18 out of 22 atoms resolved) 0-02 AE) (e

C.S. R(h0l)

(Cj)
0-15, R(0kl)

Molecule assumed planar and centrosymmetrical 2/m (C 2h )

0-21

One

unusually close intramolecular contact


J.

3-3

56/JCS/X/0-2 (*) Main Vol. p. 251 M. Robertson and J. G. White, 56/JCS/925

^22 "16

10-Dihydro-l

2-5

6-dibenzanthracene

CRYST. *

h
i

j
h
I

= = = = = =

l-37 3
1-41

/_ am

1-46,
1-41 1-51
x
j 7

l_ab l_bc /_cd

l-37

= = = Ldj = Li* = Lff = Lfg =

122 28' 12415' 12017' 11929'

11812'
121 2'

= = ZJj = Zi* = /_ Am = /./ =


Agh
/_hi

11618' 12446' 11455' 11958' 11654'


123 24' 11540'

11959' 12154'

C.S. I (Q)
fl(0/cZ)

M.S. 2/m (C 2ft ) planar with


0-16, R(hk0)

r.m.s. deviation of 0-04

042, R(h0l)

0-15
J. Iball

58/AC/X/0-17 (*) and D. W. Young, 58/AC/l 1/476

C^H^NiS,

Dithiocyanatotetrapyridinenickel(n)

CRYST. *

N
6

a b
c

h 5 c 5 n'.jz_nc 5 h 5

= = = =

2-03
2-12
1-07

/_bc

165 180

c
c

/_cd

1-74

C.S. I (Q) tranx-Octahedral co-ordination.


the nickel atom.

The

pyridine rings are not truly centrosymmetric about

58/OS/X/0-21
A.
S.

(*)

Antsyshkina and

M.

A. Porai-Koshits, 58/KristallograJiya/3/686

198s

[C 22

H 24 C1N

]+

[C 22

24

ClN2 O g ]+

in

Aureomycin hydrochloride
ci

CRYST. **

ci

H 3 C ^H,
n

HjC^c'

CJ.CM,

HO.

CH 3H

NH

a"

fc*

OH

'I

2
|

3
|

.-OH

6
%

5
|

OH
Stereochemical diagram for the tetracycline structure.

OH
Bond diagram

"0-

-2^^a
o
O

i^W

O(fci)-

0(b 2

2-52 2-53

0-03 0-03 0-03 0-03 0-03 0-03

0(b 2 )- 0(b 3 ) 0(b 3)- 0(b*) O(ft')- O(bi)


0(4*)- N(c 4 ) 0(6)- 0(A 7 )

2-66
3-20

2-80
2-51

o
H
ci
0-05 0-05
2

O1-47

1-56
14

148
1-32

1-47
1-42

1-37 1-53
1-43

1-59

148 145
1-45

0-04 0-04 0-04 0-04 0-03


0-04

,15

= _

1-58
1-49 1-50
1-43

,18

1-60
1-55

140
1-39

0-04 0-03
o-03 0-03

1-54

149

0-04 0-04 0-03 0-04 0-03 0-04 0-03 0-03 0-03 0-04
o-04

c1
c2

c* c*

= = = = =
= = = = = = = =

1-41

1-54
1-43

1-25

0-04

For bond
angles
see

0-04 0-04
0-04
0-03

original

paper.

d
b1

1-74
1-25
1-38

b2 b3

0-04 0-03
0-03
0-03 0-03

1-30 1-47 1-26

b*
*5

4' b

1-34
1-33 1-42

0-04 0-03
0-03

as.

compound has the tetracycline structure Hochstein et al. 53/JACS/75/5455) and clarifies the detailed steric configuration. Ring A. The six carbon atoms of the ring, and the chlorine and the oxygen atoms are coplanar, with maximum deviations of 0-07 A. The shortening of bonds a 3 and a 6 indicates that the ring is quinonoid: b 1 is shorter than a normal carbon-oxygen single bond. Ring B. Bonds a 10 a 11 a 12 are shorter than is to be expected for single carbon-carbon bonds; b 2 is longer than the normal ketonic carbon-oxygen double bond. Bonds a 11 a 12 b 2 are coplanar to within 0-03 A, and their plane is inclined 16 to that of ring A. /_a 7 a 9 is only 104. RingC. The plane through bonds a 17 , a 16 b 3 is inclined 26 to that of ring B. a 17 is longer than a normal double carbon-carbon bond. Rings B andCare equatorially related about carbon atom (a 9 a 10 , a 13 ).
crystallographic analysis confirms that the
(for

(co The AVray


i

which

see

C 24 H 48

Pt 2

C S4

199s

Ring D. Bonds a 20 and a 21 are of nearly equal lengths which are intermediate between those for single and for double carbon-carbon bonds. The four atoms of the amide group are coplanar; but the bond lengths within it are unusual. Bond A 7 is short for a single carbon-oxygen bond; and the hydrogen bond 0(4')H---0(6 6 ) is short. A resonance scheme is proposed. The dimethylamino group has the polar
conformation relative to ring D. With the exception of hydrogen bonds around the anion, only intramolecular hydrogen

bonds are reported.


R(hkl)

0-15
S.

Hirokawa, Y. Okaya, F.

M.

Lovell

59/OS/X/0-20 (**) and R. Pepinsky, 59/. Krist./l 12/439

C24 H 18 Fe02

Dibenzoylferrocene

CRYST.

Mean Fe-G

ex.
C.S.
1

Fe

PhCO
3'

b
c

d
/ li
4'

//
/

= = = = = =

205
141
1-51

(or

{a (a
(or

1-53
1-21

(a
(o-

1-39

= = = = = =

0-02)
0-03) 0-04) 0-04) 0-05)

0-05)

PhCO(C,)
structure.
4
i-

y h'
N-A
56/OS/X/0-6
(*)

Sandwich the 1- and the

The benzoyl

substituents are attached to the cyc/opentadienyl rings in

2'-position.

Ju. T. Struchkov, b&jDoklady Akad. Nauk S.S.S.RJUO/67

C24 H 20 AsCl4 Fe
C 24 H 20 Si
4 OSJ

in Tetraphenylarsonium tetrachloroferrate
See [FeCl 4 ]-

Tetraphenylsilane
57/BCSJ/E/l supersedes 52/JCSJ/E/l

M.

Main Vol. p. 252 Yokoi, 57/BCSJ/30/100


CRYST. **
89-2
(a
(or

C 24 H48

Pt2
CH
"3
\

Trimethyl-4 6-dioxanonylplatinum(iv) dimer


:

g
3
,

*iCH,

a
b
c

2-02

(a

CH 2
,2

2-15
1-23

<J

H 3 C <i* H;C 3

atPtJ) 1

d>CH
c
2

d
e

1-46

CH HM r* 9, -CH -nf :c-o.


.CHj
pt

2-39
1-50

.1 2 \4r-n

HC^2
H7 C 3

CH 3

f1
g
h1

144
1-58 1-53
1-61

^
CH,

CH,

= 0-03) = 0-02) = 0-03) (a = 0-04) (c = 0-03) (a = 0-03) (a = 0-04) (a = 0-05) (a = 0-06) = 0-05)
(<r (o-

/_aa /_ba /_ae

1-3)

894
92-0 88-9 102-3

=1-1) (a =1-2)

Z.bW
l_de

Z_bc /_cd

1244
128 122 117 108
109-5

l_d l d^

Ldf

(o-

Lfg
Lgh

C.S. of dimer I (C<)

= = (a = = = = (a = =
(a (a
(or (o(<t (o-

0-6)
1-7)
1-7)

2) 2) 2)

2)
3)

R=

There is octahedral co-ordination round Pt, one of the bonds () being unusually long, The six-membered rings are in the " boat " form. The structure is very similar to that 60/PRS/X/0-1 (**) of C^gH. 6 6 Pt 2 (q.v.). G. Swallow and M. R. Truter, 60/PRS/A254/205 0-076 (three-dimensional data)

200s

-28

C 27 H 44 Br 4

-27

Cj 7 HBr2

7a-Bromocholesteryl bromide (laevo-rotatory isomer) c-c = 1-54

cryst. *

-cT

o^o
C
Br

C=G = C-Br =
ZC-C-C =
^C-C-Br Z.C-C=C

1-33

1-94

109-5

= =

109-5 125-3

[For individual values see original

paper]

Chemical representation consistent with crystallographic observations.


C.S.
1

(Ct)

M.S.

The Z-ray
atom
arrow). -20

analysis established the configuration of the molecule as

in the a-position, trans relative to the

The molecular

structure

is

R(hOl)

shown above with the bromine hydrogen atom on the adjacent C 8 (indicated by identical with that found in cholesteryl iodide. 56/OS/X/0-3 (*) See Main Vol. p. 254 H. Biirki and W. Nowacki, 56/. A"rrt./108/206

CggHi

3-8 : 9-Dibenzoperylene
1-39 1-38 1-39
1-42

CRYST. *
121-0 122-7
118-2 119-9

= b = c = d = e = / = g = h =
a

1-38
1-45

1-48 1-48

= j = k = / = m= n = o = p = q =
i

1-41

1-41

1-38

1-46
1-40
1-41

1-40 1-38
1-41

= = = = /_de L'f = Lfa = Lfg = gh = AM' =


/_ab
l_bc /_cd
03)

Lag
Agi
Aii

= =
=z

121-9 124-2 125-7 118-8 119-6 120-2 121-7

Ajk
l_kl

121-2 117-0 121-0 121-9


117-1
c

Z.W
/_e'h

hi
Aid' /_lm /jmk /_mn
/_no

= = = = =

114-0
119-9 121-8 118-7

{a

120-8
117-8

Aop

123-1 116-9 122-7

Apq Aqk
Aqj
C.S. I (C,), 2 (C 2 ) or
1

118-5

(CJ

The molecule

is centrosymmetrical but not planar, atoms (o, n) and (p, q) being displaced by significant amounts on either side of the mean molecular plane. The distortion is probably due to intermolecular packing forces, since in the planar model carbon atoms (/>, q) on neighbouring molecules would approach to within 3-2 A. The bond distance values given above

R(h0l),

agree well with molecular-orbital calculations. (fill), (0) 0-12

59/JCS/X/0-8

()

W.

N. Lipscomb, J.

M. Robertson and M. G. Rossmann,

59/JCS/2601

C29H 28 Bl" 2 O e

M
Iresin

201s

QgUgBrjOg

di-p-bromobenzoate

CRYST. *

m
n
o

p
q
r sav
tav

= = = = = = = =

1-60 1-60

148
1-27

1-64

z*

1-27 1-20

141
1-42

1-46

1-45

146
1-28

140 (range 1-30 1-51) 1-38 (range 1-30 145) z"

((7= 0-050)

= = = = = =

1-30

147
0-042) 1-905
1-972

0035)

Chemical representation consistent with the crystallographic observations.


l_ab /_an /_nb
ZJbc /_cd /jie

Ldp LP' L'f

129 105 127 119 116 110 104 124


111

/.zH /Jh

Lv
l_kl

l_lm

Imp
API

Lpk
/_km
/_nc

u&
Lgh
/_hi /Leg

Lfh
M.S.

111 109 101 115 109 107

/_om

Loz 1

113 114 114 102 112 111 112 117 107 94 101 98 127 104

L^z* = LzH* =
z l_z a

az 2
/.gz* /_z 9 z s a 7 l_z z
/_Zq
L<flav
/_tt av

= = = = = = = = =

114 123 125 112 105 116 122 121 116


119
f

/.z'z* 6r4 /_z*z


/_z*r /_Z*r

Z."av ssav

= = = =

115 122 110 127 122


119

(range

118125)
(range

111125)

Lv
(range

118

(range

113124)

118120)
120
119

(range

116122)

/Jy

The

crystallographic analysis confirmed the position of the angular methyl group and thus the presence of the bfcyc/ofarnesol skeleton in a lower terpene. Ring A is in the chair form fused " trans " to B. Rings B and C are approximately coplanar except for C(ed). Ring C and the carbonyl oxygen atom (z s ) are planar to within 0-09 except for C(mn) displaced by 0-44

from the mean plane. The hydrogen atom on C(mra) and the methyl group (1) are trans while the oxygen (* 6 ), the methylene group on C(he) and bond d, are cis. The benzene ring I, the carboxyl group and C(ih) are planar to within 0-2 A. The second carboxyl group, the methylene group and C(he) are roughly coplanar, but the benzene ring II is rotated about q, the normal to the ring making an angle of 59 with the carboxyl group plane. The angle between the normals of the two benzene rings is 50-5.
R(hkl)
=

0-16

58/OS/X/0-4

(*)

M. G. Rossmann and W. N. Lipscomb,

58/ Tetrahedron/4/27

202s

'38

*-"S0"l4

-so

^ao"i4

14-Benzobisanthrene

CRYST.

= = c = d = e = / =
a
b

149
1-47

g
h

1-44 1-40 1-36


1-43

j
k
/

= = = = = =

1-40

m = 142
n
/>

141

143 142
1-39

9
j;

143

= = = = =

1-44
1-46
1-37

u
v

= = =

1-37

147
1-35

143
1-40

{errors uncertain)

c.s.

M.S.

distances were calculated on the assumption that the average observed bond length should equal the average calculated by super-position of Kekuld structures. The bond length variation along a, b, c, d is marked. For comparison with theoretical

(co The molecule was assumed planar and bond

R(hkO)

calculations see original paper 0-15

and 59/AC/X/0-9.
58/AC/X/0-15
J. Trotter, 58/4.C./11/423,

Md. Asgar

Ali,

59/AC/12/445

C, 2

H N Ni
311

Nickel cetioporphyrin-(n)
CH 2 -CHj

CRYST.*

H3 C

o*

o^CHj-CH

1-84
3

(o

0-03) 0-05) 0-05) 0-05)

1-35

("
Co-

143
1-40

OH C
2

*8

Co(o-

147
1-50

0-08}
0-05)

(o-

H 3 OH,C
G.S.

CH,

42m

(Z> 2 )

M.S. 42m (Z) 2 <j) assuming statistical distribution of CH j in C H group 2 5 True symmetry may be 222 (D t ), with apparent extra symmetry from
turning.

reflections caused

by
(*)

*=

0-20

59/AC/X/0-21

M.

B. Crute, 59/AC/12/24

C S4 H 18

M
Methyl oleanolate iodoacetate

203s

QsHmIO,

CRYST.

I-C=212

(av.)

C-C=l-52

(av.)

C-0=l-44

(av.)

C=0 =

1-32 (av.)

C-CH 8 =l-55

(av.)

(errors uncertain)

Chemical representation consistent with the crystallographic observations.

C S 1(C)
R(0kl)

C, D The analysis confirms the chemical formula suggested by Barton, 52/JCS/78. Rings A, B, cts-configuration. in " D/E and trans-anti-trans-, in a A/B/C/D/ with form and E are in the "chair

0-21

are listed as [Only one projection solved although x co-ordinates, presumably assumed, 56/OS/X/0-16 values] bond-distance calculate being 8 used to
See also

54/OS/X/0-12

A. M. Abd.

el

Rahim and

C. H. Carlisle, 56/Proc. Math. Phys. Soc. Egypt/5/87

See also ibid. 54/Chem. and Ind./279

Qu^i

1:9-5: 10-Diperinaphthyleneanthracene

CRYST.

a
b
c

d
n
'0 e

= = = = =

1-44
1-52 1-42

f =
g
h
j

1-46
1-37

k
I

=
= = -

1-28 1-59 1-28

= = m=
o

1-37

p
q
r s
t

1-49
1-57

1-39

1-48

= =

1-46
1-22

u
(errors uncertain)

= = = = = =

1-47

1-49
1-51

1-39
1-37

1-35

C.S.

S.

The molecule

d _ K

2m (Cs) I he values given has an approximate twofold axis of symmetry and is non-planan the discrepancies in such above are the arithmetic means of pairs related by this symmetry; but 1-36 and 1-38 respectively; but for r they pairs are often large: e.g., for g the separate values are (intracontacts are 2-84 and 3-09 are 1-27 and 1-75 respectively. The closest non-bonded (intermolecular) molecular) and 3-09 A _, (n _
(C,) preferred or T (Ct ),
.

n.9ft

A 59/JCS/X/0-7

M. G. Rossmann, 59/JCS/2607

M
C3 6

204s

C 3 H 88 HgN10 S a

H HgN
8a

10 S 2

Mercury dithizone complex (with pyridine of


crystallization)

CRYST.

CH 5

C 5 H5N

N _^

N
C*H 5 -NH
/

/ \
S

Hg
I

Hg-S
S

NH-C^Hs

2-4

Hg-N

2-52-6

ZSHgS =

155

C-N

(errors uncertain)

N N
C 6 H5
C.S. 2 (C 2 )

\ NC5H5

58/JCS/X/0-4

M. M. Harding, 58/JCS/4136

Qe^*

n-Hexatriacontane (monoclinic form)


are

CRYST. *

CH 3 [CH a] 34 -CH3 Bond lengths and angles in order from end of chain to centre C-C: 1-54, 1-50, 1-53, 1-51, 1-55, 1-53, 1-55, 1-53, 1-53,
ZCCC:
Average Average

1-56, 1-52, 1-56, 1-52, 1-57, 1-52, 1-55, 1-52,

113-3, 113-1, 112-5, 112-0, 112-5, 111-7, 111-6, 110-9, 111-7, 112-1, 112-1 111-0 ' 110-6, 111-3, 111-8, 111-7, 112-3

C-C

= 1-534 0-006 /CCC = 112-0 0-4


[Owing
M.S. Regular, periodic, planar, zig-zag chain alternation of C-C bond lengths, within experimental error. to periodicity of structure there are many unobserved reflections]

C.S. I (Q)
/?

No

0-15

56/AC/X/0-10 (*) H. M. M. Shearer and V. Vand, 56/AC/9/379

(orthorhombic form)
Average C-C = 1-533 0022 1-8 Average ZCCC = 111-9 [No individual bond lengths and angles were given; the limits or error are valid on the assumption that the chain is a perfectly regular, planar zig-zag exactly parallel

to the

c crystallographic axis.]

C.S.
R(h0l)

(Cj)
0-16, R(0kl)

M.S.

(Cj)

0-18, R(hk0)

0-29 (these intensities are

less

accurate)
P.

59/AC/X/0-4

W.

Teare, 59/AC/12/294

C d2
*-"38

M
:

205s

^63

C, 8

18

Dinaphtho(7'
0>s.i

1 -1

13)(1 "

"-6

8)peropyrene

cryst. *

(a-form)
Cy^d

a
b
c

d
e

= = = = = = =

1-47

h
i

1-44
1-41

j
k
/

1-39
1-45

= = = = =

1-42

1-44
1-42
1-41

p
?
r

1-44
1-42

s
<

1-39
1-42

m=
n

1-45

= = = = = = =

1-42

= =

1-44 1-46 1-39

1-43 1-47
1-41

w=
*

1-45

1-44
1-45

/ab =121

/bf
/ft /fA

/he Za /be Z*

/dg

= = = = = = = =
1

Z*
L*3

119 121 121 118

/if
Z/c /gl
/Jo
Z<>< /.ts

H8
121 121 119

Z*

= = = = = = = = =

120
119 120 120 121 121 121 117 121

/nk
L*l

= 120 = H9 /.' = 120 Zr? = 119 Z?>" = 120 /mi = 120 /ij = H9 Zj = 121

/tv

Z*
/ur

= =

Z_xw=

Z" =

121 120 118 123

Z?/

120

/pm = H8

Z^ =
/_hp'

U9'
\2\
e

= Z = /.sv = /uq =

"9 "8
123 123

(C x ) (preferred) or I (Q), 2 (C 2 ) planes M.S. 2 (C 2 ) The molecule is not flat but propeller-shaped. The angle between the two mean The buckling increases the distance between the overcrowded pairs of carbon is 41 . atoms marked with arrows (->-) to 2-95 A. The strain is distributed over the entire molecule so as to retain its aromatic character. As in C 22 12 and C 80 14 the bond lengths decrease from the " open " to the " closed " end of the molecule (?->- j-+ d) 59/JCS/X/0-6 (*) 0-26 (Structure shows stacking disorder) 0-11, R(hU) R(hOl)
C.S.

J.

M. Robertson and J.

Trotter, 59/JCS/2614

C4g HS0
C-C
1-400
(rings)

C-C

0-005

The phenyl
positions.

1-080 1-52 rings are orthogonal to the central ring, but oscillate

(bridge) 0-01

Hexaphenylbenzene C-H

0-005
the orthogonal

10 from

6/mmm (D

58/ACS/E/l
)

A. Almenningen, O. Bastiansen and P. N. Skancke, 58/ACS/12/1215

206s

C 46

C 16 H 68 ClCoN,0

1,

C46 H68 C l CoN6i3 Vitamin B12 hexacarboxylic acid degradation product


HOOC

cryst. *

CH -CH \"
2

CH CH C^3/ 3 3 9^
'
I

^ r^
-NH
CH 2-CH 2-COOH

HOOC-H 2

H 3 C^

^C

CH

-/\. ^C^ ^C' v,


i

.C.

c, -N 2 0|

N==C

A
CH
,

HiC^I

Co

HOOC

/ CH -CH
2

HC~^

>c
J.
|

/|\
N

* Jirc N yCH,
Jl

Cv

CH

H0 OC-CH2 -CH 2
Average interatomic distances

CH,

CH,

L -CH -COOH
2

Region of molecule
Nucleus, inner ring

Type of bond

Average
length
1-39 1-37
1-51

Average
deviation 0-07

C-G C-N
C-G C-N

009
0-04
0-02

Nucleus, other bonds

147
1-53 1-35

c-c

0-07

G-O
c

0-04
0-05 0-05

=o

1-23 1-88 1-96

Co-N Co-C
Co-Cl

C
C.S.
1

=N

2-41

0-99

(Cj)

cobalt atom is surrounded by four nitrogen atoms, a cyanide group and the chlorine atom in an approximately octahedral co-ordination. The cyanide group appears on the opposite side of the plane through the nitrogen atoms to the cyanide group in vitamin B The central nucleus of four linked rings 12 is similar to that found in vitamin B and N la with the twelve atoms of the inner ring, between N
.

The

significantly coplanar.

For

full details

The general stereochemistry of the molecule consult original paper.

20

2S ,
.

is

very similar to that of vitamin

B 12

R{hkl)

0-20

59/PRS/X/0-3 (*) D. Crowfoot Hodgkin, J. Pickworth, J. H. Robertson, R. J. Prosen, R. A. Sparks and K. N. Trueblood, 59/PRS/A251/306

C3H 88 CoN 14

14

P
Vitamin
CH 3 CH 3
i

M
Br

207s

C63 H88 CoN14

14

CRYST. *

NHj-CO-CHj-CHi
\

NH 2 -CO-CH 2 y CH ^ r s- C ^ r /

*r

CH 3

H3 C

A A
/
2 2

V \
\

CH 2-CO-NH 2

m
II

ki tf

CH-CH 2-CH 2 -CO-NH 2

V.

c N= C M/ Co+ CH
i

HC_ /|\
I

*
II

NH 2 -CO-CH 2-CH

J.

Jl

X cX / \
CH CH 2 -CH 2-CO-NH 2

/v CO-CH, -CH CHj


NH
I

|V

|CHj

CH 2

CH 3

Bond

Co-N
Co-Nbenzimidazole

No. 4
1
1

Mean
1-905

Average deviation from mean


0-025

Maximum

deviation

from mean
0-044

2-07 2-02
1-365

Co-C
C-Ncorrin arom. C-Ncorrin aliph.

6
2

0-023

1-464
1-415 1-575

0014
0-032 0-040 0-086

CCcorrln arom.

"

P-O
C-Ogugar
C-Cbenzimldazole arom. C-Nbenzimidazole arom. C-Caliph.

4
5

1-444
1-41

4
47
2 2

1-30

1-543
1-621

P-O
p

=Q
C.S.

\ fester
, 1

1-530

0-067 0-045 0-07 0-043 0-011


crystal.

0-105 0-014 0-075 0-085 0-144 0-13 0-10


0-19

0-043 0-011

These values were determined in an air-dried


(C x )

M.S.

The
four

crystallographic analysis has established the chemical structure

shown above and


is

the stereochemistry
rings.

and absolute configuration of the molecule.

The Co atom

details of co-ordinated to

part of a system, called the corrin system, of four linked five-membered is nearly planar, but the outer region is not planar. Various side chains are attached at the jS-positions of the five-membered rings. Bond distances of this system are given above. The Co atom is linked also to a cyanide group on one side of the

N atoms which form


The

inner region of this ring system

208s
plane and perpendicular to it. to a benzimidazole ring which has

C
On

H rM n

Bthtn {
'

_ ~

the other side of this plane, the Co atom is linked plane at 96 to that of the central ring system. noose group is attached to the benzimidazole ring approximately at right angles, with its plane roughly parallel to the central ring system and linked to it through a phosphate and a proPa"Ianune SrouP- For further details of the structure set the original paper. n 0v
its

"

n t T kln ' JP'ckworth, J. H. Robertson, A. J. Prosen, R. A. Sparks a ^rl and K. N. Trueblood, 57/PRS/A242/228, 59/PRS/A251/306
_,
,
. ,
.

H^S

_.

57/PRS/X/0-1

(),

59/PRS/X/0-3

Rls
REFERENCES
The
notation used for references
is

GENERAL

INFORMATION

to the

Supplement, and the symbols used


journals, however,

explained in Section 5c of the Introductions to the Main Volume and for the principal sources of information are detailed therein.

Some

allocation of a separate

do not act as source of suitable information frequently enough to justify the symbol (such allocation to every journal that had produced information would

have increased the number of symbols tenfold and so ruined the utility of the present system). References to such journals are collected under the symbol OS (other sources). The journal abbreviations used in

OS

references are explained in the following


Sci.

list.

Acta Phys. Acad. Amer. J. Sci. Amer. Min.


Anales
Fis.

Hung.

Quim.

....
.

Anales real Soc.

espafi. Fis.

Quim.

Angew. Chem. Annales de 1'ACFAS


Ann. Ann. Ann. Ann.
Physik Physique Rev. Phys. Chem. Soc. Sci. Brux. Arch. Math. Naturv. Arhiv Kemiju Arkiv Mat. Astron. Fysik Arkiv Fys. Arkiv Kemi Arkiv Kemi, Mineralog., Geo! Astrophys. J. Atti Accad. naz. Lincei, Rend.
. .

Acta Physica Academiae Scientiarum Hungaricae American Journal of Science American Mineralogist Anales de Fisica y Quimica (pre- 1948 title of Anales de la real Sociedad espanola de la Fisica y Quimica) Anales de la real Sociedad espanola de Fisica y Quimica Angewandte Chemie Annales de 1' Association canadienne-fran$aise pour l'avancement des
sciences

Annalen der Physik Annales de Physique Annual Review of Physical Chemistry Annales de la Soctete' scientifique de Bruxelles Archiv for Mathematik og Naturvidenskab Arhiv za Kemiju Arkiv for Matematik, Astronomi och Fysik
Arkiv for Fysik Arkiv for Kemi Arkiv for Kemi, Mineralogi och Geologi Astrophysical Journal
dei Lincei, Rendiconti della Classe matematiche, e naturali Australian Journal of Scientific Research Berichte der deutschen chemischen Gesellschaft Berichte uber die Verhandlungen der sachsischen Akademie der Wissenschaften zu Leipzig. Mathematisch Physische Klasse
Atti della
di Scienze fisiche,

Accademia nazionale

Austral. J. Sci. Res.

Ber
Ber. Sachs.

Akad. Wiss.

Bull.

Chem.

Soc.

Japan

Bulletin of the Chemical Society of Japan Bulletin de la Classe des Sciences, Academie royale de Belgique Bulletin of the Faculty of Engineering. Hiroshima University

Bull. Class. Set.,


Bull. Fac.

Acad. roy. Belg. Eng. Hiroshima Univ. Bull. Soc. chim. Belg.
Bull. Soc. Bull. Soc.

chim. beiges chim. France

Bull. Soc. (ran;.

Min.
.
.

Crist.

de la Soci&e' chimique de Belgique (pre-1945 name of Bulletin des Sociltes chimiques beiges). Bulletin des Socites chimiques beiges Bulletin de la Socit chimique de France Bulletin de la Soci&e' franchise de Mineralogie et de Cristallographie
Bulletin

Bull. Soc. roy. Sci. Liege

Canad. J. Chem. Canad. J. Phys. Canad. J. Res. Chem. and Ind.


Chinese J. Phys.

de la Soctete' royale des Sciences de Liege Canadian Journal of Chemistry Canadian Journal of Physics Canadian Journal of Research Chemistry and Industry
Bulletin

Compt. rend. Compt. rend. Acad. Sci. U.R.S.S. Discuss. Faraday Soc.
Diss.

Abs.

Doklady Akad. Nauk S.S.S.R.

Gazzetta Giornale di Scien. nat. ed econ., Palermo Helv. Chim. Acta Helv. Phys. Acta .
.

.... ....

Chinese Journal of Physics Comptes rendus hebdomadaires des Seances de l'Academie des Sciences Comptes rendus de l'Academie des Sciences de l'U.R.S.S. Discussions of the Faraday Society
Dissertation Abstracts

Doklady Akademii Nauk S.S.S.R.


Gazzetta chimica italiana Giornale di Scienze naturali ed economiche di Palermo Helvetica Chimica Acta Helvetica Physica Acta

R2s
Indian J. Phys.
Izvest.

References

General Information

Indian Journal of Physics

Akad. Nauk S.S.S.R.

J. Appl. Phys.

J.
J.

Chim. phys.

Electrochem. Soc. J. Exp. Theor. Phys. (U.S.S.R.)


J. Inorg. Nuclear

Chem.

J. Inst. Metals J. Iron and Steel Inst.

Metals Mol. Spectroscopy J. Opt. Soc. Amer.


J.

J.

J. Phys. J. Phys. J.
J.

Chem. Chem. (U.S.S.R.) Phys. Radium Phys. Soc. Japan


.

J. Res. Nat. Bur. Stand. . J. Washington Acad. Sci.

Mem.

Soc. roy. Sci. Liege

Monatsh. Nature
Naturwiss.

Akademii Nauk S.S.S.R., Otdelenie Khimicheskikh Nauk Journal of Applied Physics Journal de Chimie physique Journal of the Electrochemical Society Journal of Experimental and Theoretical Physics (U.S.S.R.) Journal of Inorganic and Nuclear Chemistry Journal of the Institute of Metals Journal of the Iron and Steel Institute Journal of Metals Journal of Molecular Spectroscopy Journal of the Optical Society of America Journal of Physical Chemistry Journal of Physical Chemistry (U.S.S.R.) Journal de Physique et le Radium Journal of the Physical Society of Japan Journal of Research of the National Bureau of Standards Journal of the Washington Academy of Sciences Memoires de la Societe royale des Sciences de Liege Monatshefte fvir Chemie Nature Naturwissenschaften
Izvestiya

Nuovo cimento
Periodico di Min.
Phil.
Phil.
.

Nuovo Cimento
Periodico di Mineralogia Philosophical Magazine Philosophical Transactions of the Royal Society Physikalische Zeitschrift der Sowjetunion Physica Praktika tes Akademias Athenon
Proceedings, koninklijke nederlandsche Akademie van Wetenschappen Proceedings of the National Academy of Sciences of the United States of America Proceedings of the Physical Society of London Publications of the American Association for the Advancement of Science Recueil des Travaux chimiques des Pays-Bas Rendiconti della Societa mineralogica italiana Reviews of Modern Physics Ricerca scientifica

Mag.

.
.

Trans. Phys. Z. Sowjetunion Physica


Prakt. Akad.

Athenon

Proc. K. ned. Akad. Wetenschap, Proc. Nat. Acad. Sci. U.S.A. Proc. Phys. Soc. Publ. Amer. Assoc. Adv. Sci.

Rec. Trav. chim. . Rend. Soc. mineralog. ital. Rev. Mod. Phys. Ricerca sci. Science Sci. Light Sci. Papers Inst. Phys. Chem. Res. (Tokyo)
.

Sci.

Rep. Res.

Inst.,

Tohoku Univ,

Sitzungsber. Akad. Wiss. Wien Skr. Norske Vid.-Akad. Oslo, I, Mat. Nat.

Science Science of Light Scientific Papers of the Institute of Physical and Chemical Research (Tokyo) Science Reports of the Research Institute, T6hoku University Sitzungsberichte der Akademie der Wissenschaften in Wien
Skrifter utgitt
I.

Klasse Spectrochim. Acta Svensk kem Tidskr.


Tidsskr.
Tidsskr.

....

av Det Norske Videnskaps-Akademi Matematisk.-Naturvidenskapelig Klasse Spectrochimica Acta Svensk kemisk Tidskrift
Tidsskrift for

Oslo.

Kjemi Bergv. Kjemi Bergv. Met.


Acad. Nauk S.S.S.R. Moscov. Univ. Ser. Fiz.-Mat

Trudy

Inst. Krist,

Vestnik

Estestven.

Nauk

Kjemi og Bergvesen Kjemi Bergvesen og Metallurgi Trudy Instituta Kristallografii, Akademii Nauk S.S.S.R. Vestnik Moskovskogo Universiteta Seriya Fiziko- Matematecheskikh
Tidsskrift for

Estestvennykh

Nauk
und allgemeine Chemie

X-Rays
Z. anorg.

X-Sen (X-rays) (Japan)

Chem.

Zeitschrift fur anorganische

Z. Elektrochem. Z. Krist. Z. Phys. Z. tech. Phys. Zhur. fiz. Khim.

Zeitschrift fur Elektrochemie

Zeitschrift

fiir

Kristallographie

Zeitschrift fiir Physik Zeitschrift fiir technische Physik

Zhurnal

fizicheskoi

Khimii

19331951

References
19331955

R
Year
Vol.

3s

33/OS/

Other Sources Es/1 W. G. Laschkarew and

Page

I.

D. Usyskin

Z. Phys.

1933

85

618

[NH4]+
35/JCP/
1/1

in

NH4 C1
1935
3

Journal of Chemical Physics N. Ginsburg and E. F. Barker

668

Methane,
36/PRS/
1/1

CH4
A
1936
153

Proceedings of the Royal Society, Series W.H.J. Childs

555

Methane,
38/PRS/

CH4
.

X/O-4
39/TFS/
1/1

A. F.Wells

1938

167

169

Bis(trimethylarsinedibrornopalladium(n),

C,HI8As,Br4 Pd 2
1939 35

Transactions of the Faraday Society

H. W. Thompson
Ethylene,

697

C8H4
Z. Krist.

41/OS/

Other Sources

X/O-3
41/PR

G. Peyronel
JVIAr-Di-n-propyldithiocarbamatonickel,

1941

103

157

C 14 H8 8 N,NiS4

Physical

Review
60
60

UV/2 UV/3
42/PR/

F. Bueso-Sanllehi

556
730

[C0 2 ]+
S.

Mrozowski [CO]+ Mrozowski

UV/1
46/OS/

S.

1942

62

270

[CO a ]+
Other Sources

X/O-4
47/JCS/
E/l

A.

I.

Kitaigorodskil
:

Acta Physicochimica, U.S.S.R.

1946

21

767

10-Dibromoanthracene,

C 14H 8Br,
1947

Journal of the Chemical Society A. D. Booth and F. J. Llewellyn


i-Tetrachloroneopentane, C 8 8 C14 ; i-Tetraiodonopentane, C B 8 I 4

72 72

837

47/PR/

Physical

UV/1

S.

Review Mrozowski

682
691

[C0 2 ]+
UV/2
48/AC/
S.

Mrozowski

[CO a ]+
X/8
48/JACS/ Acta Crystallographica W. H. Zachariasen
See

1948

265

LaDs O,
McDonald
. .

X/O-l

Journal of the American Chemical Society R. Z. Rundle, N. C. Baenziger, A. S. Wilson, and R. A.

70
70

99
1718

CU
X/O-2
49/PR/
L.

and
and

C 8U
R. Garrett, and
F. C.

M.

Litz, A.

Croxton

CU
Physical

C2U
. .

Review
1949 75 76

M/ll

M. W.

M/12
50/PR/

P. Strandberg, T. Wentink, jun., and R. L. Kyhl Carbonyl sulphide, COS D. K. Coles and R. H. Hughes

270
178

Nitrous oxide,

NO
a

UV/1
51 /OS/

P.

Venkateswarlu

1950

77

676

CF 2
Other Sources

X/O-6

M. W. Mallet, c,u 8

A. F. Gerds, and D. A.

Vaughan

J. Elektrochem. Soc.

1951

98

505

4s
Physical

References
Review
Year

19511956
Vol.

51/PR/

Page

R. B. Lawrence and M. W. P. Strandberg Formaldehyde, CH 2 52/JCP/ Journal of Chemical Physics X/O-l R. E. Rundle and M. Parasol

M/ll

1951

83

363

1952

20

1487

52/OS/

M/l

Nickel dimethylglyoxime, C,H 14 Other Sources P. Kisliuk and C. H. Townes Nitrous oxide, 2
.

N4Ni0

Nat. Bur. Standards Circular

518

X/O-8-ll (Withdrawn) X/O-12 P. Corradini and G. Giacomello

Ricerca sci., Supp No. 22 JVJVJVW-Tetramethyl-aa'-dibromosuccinyldiamide (mesoform), C 12 2a Br 2 N 2 0.,


. .

41

X/O-13
52/OS/
Z/l

A. Addamiano 4, 4' Dibromoazobenzene,


F. C.

.... H
C la

Ricerca

sci.,

Supp No. 22

169

53

Br 2 N.j

Steward and J. F. Thompson

Nature

739

53/JCP/

Asparagine, C 4 H,N 2 Journal of Chemical Physics

and glutamine,

CsH10N2 O s
1953
21

D. R. Lide,jun Methylamine, CHB N 53/JCS/ Journal of the Chemical Society 1/1 H. M. E. Cardwell.J. D. Dunitz, and L. E. Orgel [C 4 s 4 ]- in potassium hydrogen maleate 54/OS/ Other Sources M/5 K. Shimoda, T. Nishikawa, and T. Itoh J. Phys. Soc. Japan Methylamine, CH,N UV/9 A. E. Douglas and P. M. Routly Astrophysics Journal, Supp. Ser. 1

M/21

571

1954

3740

9
1

974
295
117

CN
Porai-Koshits Trudy Inst. Krist. Acad. Nauk S.S.S.R. Tetrapyridinecobalt dichloride, CjoHjoCIjNjCo ; Tetrapyridinenickel dichloride, C 20 20 Cl 2 4 Ni X/O-12 A. M. Abd. el Rahim and C. H. Carlisle Chem. and Ind. Methyl oleonolate iodoacetate, C S!> 61 I0 4 55/ACS/ Acta Chemica Scandinavica
.

X/O-l 1

M. A.

10

1955

279

Furberg Orthophosphoric acid, s P0 4 55/JCP/ Journal of Chemical Physics 1/7 N. J. Hawkins, H. C. Mattraw, and
S.

X/3

1557

W. W.

Sabol

23

2191

PuF,
1/8
J.

G. Malm, B. Weinstock, and H. H. Claassen

23
23

2192
1923

NpF PuF,
W. H. Howland, L. F. Epstein, and M. D. Powers Mercury 55/JCS/ Journal of the Chemical Society X/O-4 A. Burawoy, M. Cais, J. T. Chamberlain, F. Liversedge, and A. R.
J. S. Lukesh,

X/2

Thompson
55/OS/

5-Methoxy-2-nitrosophenol, Other Sources X/O-16 B. K. Vainshtein Diketopiperazine, C 4 H,N 2

..........
C,H,N0 8
Zhur.
a
. .
.

29
21

3727

fiz.

Khim.
Science

327

X/O-l 7

Y. Saito, O. Cano-Corona, and R. Pepinsky L-Asparagine hydrate, C 4 8 N 2 8 ,H 2

435

1956

56/AC/
Es/1

Acta Crystallographica J. M. Cowley [CO,] a_ in basic lead carbonate

....

391

1956
56/AC/
N/1

References
Acta Crystallographica contd. G. E. Bacon and N. A. Curry H a O in sodium sesquicarbonate, Na 2 C03 ,NaHC0 3,2H2 J. D. Dunitz [Sj0 4 ] 2- in sodium dithionite, Na 2 S 2 4 A. Clearfield and P. A. Vaughan [Zr 4 H 40 O 24 ] 8 - in ZrOCl 2 ,8H 2 and ZrOBr 2 ,8H,0 G. Teufer [SbF a ]- in NaSbF, W. H. Bauer
Rutile,
fol

R
9
9

5s
Page

82

X/l

579 555 539 515 493 308

X/2

9 9 9 9
9

X/3

X/4
X/5 X/6

Ti0 2

MgF GeO, and Sn0 2

S. Siegel

[BrF4 ]- in KBrF4 D. E. C. Corbridge

X/7
X/8

rubidium metaphosphate, (RbPO,) n [PO]J!~ K. H. Boswijk, J. van der Heide, A. Vos, and E. H.
a-ICl J. A. Ibers [IO,]- in Ce(IO,) 4 ,

Wiebenga

9 9

274
225
187

X/9
X/10
X/ll

G. MacLennan and C. A. Beevers

[PH a
S.

]- in

Ca(H2 P04

a,

HO
a

Martinez, S. Garcia-Blanco, and L. Rivoir sodium dithionate dihydrate, Na 2 S 2 R. C. L. Mooney


[S 2 0,]*- in

...... .....
6,

9 9
9

145
113

2H2

[P0 4 ] 3 -inInP0 4
X/12
X/13
A. Vos and E. H. Wiebenga PS

9 9

92

W. Hilmer
rAsO,l E. Stanley
[S 2
6]

87

in lithium polyarsenate, (LiAsO,)

X/14
X/15

9
in potassium dithionate,

897
825 967

2-

(K 2 S 2 O e )
9 9 9

H. Bode and G. Teufer


[PF,]- in NaPFH 2 J. A. Ibers [AsF,]- in KAsF,
S. Siegel

X/16
X/17

684
991 1015

X/18

Titanium trifluoride, TiF, D. E. C. Corbridge

[PHOs ]X/19

in

MgHPO,, 6H 2

D. T. Cromer and A. C. Larson


[IO,]- in Ce(I0 3 ) 4

........
HgO

9 9 9

X+N/l
X/O-l X/O-2

W.

L.

Roth

277

Mercuric oxide (orthorhombic form), (Withdrawn)


Y. Sasada and I. Nitta _ [C 7 6 2 ] in sodium tropolonate D. C. Phillips

9
9 9 9 9

211

X/O-3

273 253

Acridine,

C 13H,N
and A. E. Leesor, jun
12
2

X/O-4
X/O-5

L. L. Mercitt, jun., C. Gaare, Nickel salicylaldoxime, C 14

H N Ni0

D.
J.

M.

Burns

Chrysene,

C 18H10 C14H16
4

314
327
341

X/O-6
X/O-7 X/O-8 X/O-9

D. Dunitz and J. S. Rollett Dibenzyl hydrogen phosphate,


Glycyl-L-tryptophan dihydrate,

P
9

R. A. Pasternak

C 13H2lNaO,
9 365
373

W.T.Ellis
J.

4 5-Dimethylphthalic thioanhydride, D. Dunitz, L. E. Orgel, and A. Rich


:

C10H eO2 S
9

Ferrocene,

C 10H10Fe

6s

References
Acta Crystallographica contd. H. M. M. Shearer and V. Vand Hexatriacontane, C, 6 H, 4 X/O-ll (Withdrawn) X/O-12 L. E. Alexander and D. J. Pitman Dialuric acid monohydrate, C 4 H 4 N 2 4 X/O-13 F. Bertinotti, G. Giacoraello, and A. M. Liguari

1956--contd.
Vol.

56/AC/

Page

X/O-10

379

9 9 9

501

510 405
108

j-Tetrazine,

C H 2N4
2

X/O-14
X/O-15

R. Mason
Succinimide, C 4 6 NO, D. Hall and F. J. Llewellyn

X/O-16
X/O-17 X/O-18

Formamidoxime, CH 4 N 2 D. R. Davies and R. A. Pasternak


Succinimide,
J.

9 9
9

334 528

C4H 8N2

H. BrydenandJ. D. McCullough
/>-Chlorobenzeneseleninic acid,

C e H6 C10 2 Se
986
573

M. Katayama
Chloroacetamide, C 2 4 ClNO J. H. Bryden, L. A. Burkardt, E. W. Hughes, and J. Donohue Nitroguanidine, CH 4 4 s N. E. White and C. J. B. Clews 4 5-Diamino-2-chloropyrimidine, C 4 6 C1N4 H. W. Ehrlich and C. A. Beevers 1 10-Benzofluoranthene, C, 8 10 J. Donohue, L. R. Lavine, and J. S. Rollett [C 8 9 8 2 ] _ in histidine hydrochloride monohydrate

X/O-19 X/O-20
X/O-21

9 9 9
9 9 9 9 9

NO

586
602

X/O-22 X/O-23

HN

X/O-24
X/O-25 X/O-26 X/O-27 X/O-28 X/O-29

W. N. Lipscomb Boron tetrachloride-ethylene addition compound, F. Eichhorn


E. B. Moore, jun., and

.... .... H
C2
4

655 668
787

B2 C1 4

4-Nitropyridine JV-oxide,
B.

C6H4 N2

Chaudhuri and A. Hargreaves Bis(hydroxyduryl)methane, C 21 L. L. Merritt and E. D. Schroeder


2
:

H 28

.....
2

793
801

2'-Bipyridyl,

C I0H 8N2
S.

B. R. Penfold

and W.

Simpson

9
9

831

Chloroacetamide,
J.

C 2H4 ClNO
874 889
915

H. Bryden

5-Methyl-5-aminotetrazole, C 2 R. B. Heiart and G. B. Carpenter

HN
6

9 9 9
(cycloserine),

Cyanogen

chloride,

CC1N

X/O-30
X/O-31

X/O-32

D. W. J. Cruickshank Anthracene, C 14 10 J. W. Turley and R. Pepinsky 4-Amino-3-isoxazolidone hydrochloride J. Donohue and K. N. Trueblood

948 960
545
741 781

C3 H 6N0

9 9

p-Nitroaniline,

CH 6N 2

X/O-33

X/O-34
X/O-35
56/ACS/
E/l

R. Candlin in sodium sesquicarbonate, 2 R. J. Prosen and K. N. Trueblood

C 2H5Nas

Silver perchlorate-dioxan

3-complex,

C 12H 24AgC104
9

R. B. Roof
Ferric acetylacetonate, Ci 6

21

FeO e
10
10 10

Acta Chemica Scandinavica A. Almenningen, O. Bastiansen, and T. Munthe-Kaas


Dimethyldiacetylene

X/l

G. Andersson

Vanadium
X/2

dioxide,

.........
V0
.

261

623 288
852

X+N/l

O. Foss and O. Tjomsland [S 5 6 ] a_ in barium pentathionate dihydrate, BaS 6 O e , K. Aurivillius Mercuric oxide (orthorhombic form), HgO
. .

2Ha O
10

1956
56/ACS/

contd.

References
Vo1 -

R
10

7s
Pa s e

Acta Chemica Scandinavicacontd. P. Oyum and O. Foss Tellurium dibenzenethiosulphonate, C 12 10 O 4 S 4 Te X/O-2 (Withdrawn) X/O-3 O. Hassel and C. Romming Pyridine-iodine monochloride, C 6 6 C1IN

X/O-l

279

10

696

56/BCSJ/
E/l

Bulletin of the

Chemical Society of Japan


Aoki, and S. Shibata

M. Kimura, K. Kimura, M.
TiCl 4
;

.....

29 29

95
852

ZrCl 4

E/2

S.

Shibata and K. Sone Copper(n) bisacetylacetonate,

C 10H14 CuO 4
29

E/3

M. Yamaha
2-Cyanoethanol (ethylene cyanohydrin),
1
:

876

C 3 H 6 N;
29 29

3-dichloropropan-2-ol,

C 3H 6

E/4
E/5

M. Yamaha M.
Igarashi and

2-Chloroethanol (ethylene chlorohydrin),

M. Yamaha

........
C 2H6 C10 C 2H6FO

865
871

2-Fluoroethanol (ethylene fluorohydrin),

56/DA/
E/l
1/1

Dissertation Abstracts
J.

A. Young
Tetrafluoroethylene,

16

460
1155

C aF4
16 16

I+R/l
56/JACS/
E/l

R. R. Kadesch T1C1 W. G. Fateley Tropylium ion (C 7 H,]+

464

Journal of the American Chemical Society R. L. Livingston and G. Vaughan

2:2:
E/2 E/3
J. L.

2-Trifluoroethyl alcohol, 1-Trifluoroethane,

C 2H3 F 3

.......

78
78 78

2711

Brandt and R. L. Livingston

3573

1:1:

C 2H3 F3

E. Goldish,

K. Hedberg, and V. Schomaker

9>c/oButene,

C4 H,

E/4
1/1

R. L. Livingston and G. Vaughan

1/2

Perfluorotrimethylamine, C 3 F 9 S. L. Shufler, H. W. Sternberg, and R. A. Friedel Chromium hexacarbonyl, C e Cr0 6 H. C. Allen, jun., E. K. Plyler, and L. R. Blaine

.......

2714
4866
2687 4843 3034

78
78

78 78
78
P. E.

Carbon
1/3

disulphide,

CS 2
2358
2385
502 503

H. C. Allen, jun., E. D. Tidwell, and E. K. Plyler


Acetylene, W. F. Edgell

C 2H 2
Yankwich
78

+ M/l

Q./1

and L. Parts Methyl fluoride, CH,F A. R. Bader, H. S. Gutowsky, G. A. Williams, and


Diketen,

C4 H4

X/l

X/2

W. Hughes Ammonia-borane, BH,N E. L. Lippert and W. N. Lipscomb Ammonia-borane, BH e N


E. L. H. Jensen

78 78
78

X/O-l

3993
5161

n-Dodecanoic acid hydrazide,

C 12H29N

X/O-2

E. S. Gould and B. Post frww-Ethanediseleninic anhydride,

78

C2H4 O a Se 2
78

X/O-3
56/JCP/
E/l

A. E. Blakeslee and J. L.

Hoard

3029

Silver perfluorobutyrate,

C 8Ag F14
a

Journal of Chemical Physics F. A. Keidel and S. H. Bauer


Phenylsilane,
toluene,

25

1218

C 6 H 8 Si;

diphenyldichlorosilane,

C 12H,

Cl s Si;

C,H 8
25
1282

E/2
9

D.

W. Smith and K. Hedberg

N,04

8s
Journal of Chemical Physics
E/3

References
contd.

-ll/JUU .

56/JCP/

M. Kimura, K. Kimura, and


Methanol,

S.

Shibata

CH4

E/4
1/1

R. L. Livingston and D. H. Lyon Dichlorodifluoromethane, CC1,F, B. H. van Home and C. D. Hause

.....

....

Vol.

Page

24 24 25

622
1283

56
1246
1132

1/2

1/3

C1H) LI. H. Jones and E. S. Robinson TCI (see C1H); TBr (see BrH) H. C. Allen, jun., and E. K. Plyler
(see
.

DC1

24
25
25 25

HS
2

1/4
1/5

G. A. Kuipers, D. F. Smith, and A. H. Nielsen

HF
R. P.

275

Madden and W.

S.

Benedict

594
784

1/6
1/7

C1FO, G. R. Wilkinson and M. K. Wilson


Perchloryl fluoride,

SnH4
W. H.
Fletcher

25
25
.

and T.

P. Garrett

1/8

Diazomethane, CH 8 N, H. H. Gunthard, R. C. Lord, and T. K. Cubbin, jun.


girfoPropane,

50
768
1139

25

C,H e
N. Gailar, and
E.

1/9

W.

S. Benedict,
a

HO
1/10
1/11

K. Plyler
.

24
24 24
25

K. Rossmann and J. W. Straley

1276

TeH,

J.H.Shaw

NO
1/12 1/13

399
791

T.G.Burke
TeF; SeF, N.
C.
J.

Hawkins and W. W. Sabol


S.

Os04
I+M/l
Newman, J. K. O'Loane,
Fluoromethane,

25
.

775

R. Polo, and M. K. Wilson

I+M/2
M/l

Bromosilane, SiBrH,; fluorosilane, SiFH ; chlorosilane, SiClH, 8 F. A. Anderson, B. Bak, and S. Brodersen

CH,F

....

25

855

24
25

989
1203 1040

N. Kwak,

J. H. Goldstein, and J. /J-Propiolactone, CaHjOjj

W. Simmons

M/2 M/3

G. R. Bird

NO,
P.N.Wolfe

...

25 25
25

976
717 209

M/4
M/5

Chloroform, CHC1, T. L. Weatherly and Q_. Williams Nitrosyl bromide, NBrO A. W. Jache, P. W. Moser, and W.

Gordy

25

SeH 8 M/6 M/7


M/8 M/9
M/10
M/ll
OJ1
T. E. Turner and J. A. Howe Ethylene oxide, C 2 4 J. F. Ollom, A. A. Sinisgalli, H. N. Rexroad, and R. C. Gunton Trimethylbromosilane, C 3 9 BrSi H. N. Rexroad, D. W. Howgate, R. C. Gunton, and F. Ollom

24 24 24
25

924
487

J.

625
892 720
131

Trimethyliodosilane, C,H,ISi B. Bak, D. Christensen, J. Rastrup- Andersen, and E.

Thiophen, C 4 4 S B. Bak, D. Christensen, L. Hansen, and J. Rastrup-Andersen


Pyrrole,

H
.

Tannenbaum
.

C4H6N

24

R. H.Hughes

24
25
25

O,

W.

UV/1

G. Moulton and R. A. Kromhout Formamide, CH,NO; oxamide, C.H4 N.O, D. A. Ramsay


.

34
188

NH,

1956
56/JCP/

contd.

References
Vol.

R
24

9s
Page

UV/2
56/JCS/

Journal of Chemical Physics contd. P. G. Wilkinson and N. B. Houk

528

N,
X/l

Jou rnal of the Chemical Society D. Grdenic and C. Djordjevic [Hg2 ]- in Hg,(NO,) 2H 2

1312,1316
and

Hg2F2

555 926

X/O-l

M.
J.

S.

Webster

/>-Iodonitrosobenzene,

C 6H4INO

X/O-2 X/O-3

M. Robertson and J. G. White


1
:

X/O-4
X/O-5

6-Dibenzanthracene, C 22 14 M. R. Truter and E. G. Cox Sesquiethylenediaminetrimethylplatinic iodide (C 12 P. H. Friedlander and J. M. Robertson Dimethylketen dimer, C 8 12 2
2-5
:

948

12 N,Pt)I 2
*

3083

'

3586 4855

Pteridine,

C,HN

X/O-6
X/O-7

S.

C. Wallwork and H.

M.

Powell

Quinol-methyl cyanide complex,


Thianthren, C 12 8 S 2 D. E. C. Corbridge and E. G.
Zinctripyridyl chloride

C 20H 21NO 6
4886
594

X/O-8
56/OS/
E/l

Cox
III),

(Form

CltHlt Cl 2NsZn
Naumov
Zhur.
fiz.

Other Sources P. A. Akishin, V. P. Spiridonov, and V. A.

Khim.

30
75

951

ZnF,
E/2
cyc/oHexanone,

Rec. Trav. chim.

956
331

CjHuO;

methylcyc/ohexanone,

C H12
7
>

E/3
Es/1

Romers and J. E. G. Creutzberg Acetone, C s e M. M. Stasova and B. K. Vainshtein


C.

75

HO

Trudy

Inst. Krist.

Akad. Nauk S.S.S.R.


.

12

18

[NH4]+
M/l

in

NHjCl

D. J. Millen and J. R. Morton

HNO,
M/2
T. Nishikawa

M/3
R/l

Methanol, CH4 T. Itoh Methylamine, CH,N

......
NH CNS
4
.

Chem. and

Ind.

~
ii

954
781

J. Phys. Soc. J. Phys. Soc.

Japan Japan

u
5

264
23

[CNS]R/2

in

KCNS,

R/3

A. Langseth and B. P. StoichefF Benzene, C,H 8 J. E. Lancaster and B. P. StoichefF


j-Triazine,

Canad.
jy

J. Phys.

34

350
1016
135

C,H,N,

UV/1

E. Miescher

[NO]+

......

it

34 29
34
5

Helv. Phys. Acta

UV/2

P.

K. Carroll

Canad.
.

J. Phys.

83
147

CN
UV/3
M. Ogawa and M. Shimauchi
Sci.

Light

NO
UV/4
UV/5 UV/6
X/l
P.

G. Wilkinson

Canad.
i>

J. Phys.

34 34 34
60 30

250
1046
1471

J.

[N 2] + H. Callomon
[CH,]+

>>

N. H. Kiess and H. P. Broida c,

>

>

Yuen Chu Leung and J. Waser


P.I

J. Phys.

Chem. Khim.

539
340

X/2
(English

Zhur.

fiz.

summary

supp. No. 2, p. 5)

T1C1, in T1C14H,0; TIBr, in TlBr 2 ,4H,0

10s
Other Sources
contd.
.

References

1956--contd.
Vol.

56/OS/

Page

X/3

I.

Lindqvist and A. Niggli

J. Inorg. Nuclear

Chem.

2
2

345
79

X/4
X/5 X/6

SbCl, M. A. Hepworth, K. H. Jack, and G. J. Westland

[OsF 6 ]~ in KOsF, A. Weiss and A. Weiss

Aul

....
.

Z. Naturforsch.

lib

604
136

X/7

X/8

X/9
X/10

X/O-l

H. Bode and E. Voss Z. anorg. Chem. [NiF,]- in Rb 2 NiF, 2in Rb 2 CrF, and Cs 2 CrF tCrF 6 ] G. Bergerhoff and O. Schmitz-Dumont [CdCl e ]*- in K 4 CdCl, H. Bode and G. Teufer [ZrF 6 ] 2 - in Rb 2 ZrF 8 and Cs 2 ZrF 6 [HfF,]- in Rb 2 HfF 8 and Cs 8 HfF 6 A. Weiss, R. Plass, and A. Weiss AlBr a ,-SH 2 G. Dallinga and E. L. Mackor Rec. Trav. chim. _ [Agl 2 ] and [Ag 4 I 6 ] 2_ in silver iodide solutions T. You-Chi, H. Jeu-Yung, and C. Kung-Du Acta Chim. Sinica Acraldehyde-sodium bisulphite addition compound, [C 8 H 6 7 S 2 ] ,_

286

284
283

10 18

....
.
.

283
75 22

390
796
391

in

X/O-2 X/O-3

J. Iball

CjH^NajOnSj and D. W. Young

Nature
Z. Krist.

177

985 206 885


999
67

X/O-4
X/O-5 X/O-6
X/O-7 X/O-8

4-Benzopyrene, C 20 12 H. Burki and W. Nowacki 7-a-Bromocholesteryl bromide, C 2 ,H44 Br 2 J. M. Robertson and H. M. M. Shearer Azulene, C 10 8 P. H. Friedlander and D. Sayre 1 2-Benzanthracene, C 18 12 Doklady Akad. Ju. T. Struchkov Dibenzoylferrocene, C 24 18 Fe0 2
3
: .

108
177 177

Nature

H
.

Nauk

S.S.S.R.

110

S. S.

(Withdrawn) Kobalkina (Withdrawn)

Doklady Akad. Nauk S.S.S.R.

110

1013

Dipyridinecopper dichloride,

C 10 H10Cl 2 CuN2
Nature
177

X/O-9 X/O-10
X/O-l 1
X/O-12

T. C. Tranter Glycyl-L-alanine hydrochloride, E. K. Anderson and I. Lindqvist

37
169 221

Hexathia-adamantane,
A. J. J. Sprenkels [C 4 4 6 ] 2_ in lithium
.

C4 H4 S
.

....
tartrate

C 6H10N2 O s

Arkiv

Kemi

Proc. K. ned. Akad. Wetenschap.

59

ammonium

monohydrate

X/O-13 X/O-14 X/O-15 X/O-16

(Withdrawn) R. Hine and D. Rogers


(

Chem. and
(zwitterion),

Ind.

47

1428

+ )-S-Methyl-L-cysteine S-oxide
:

C4H 8 NO s S

4

D. R. Petersen
l-Methylenecyc/opropane-fran^ 3-dicarboxylic acid, A. M. Abd. el Rahim and C. H. Carlisle
Proc.

904

C,H 6

Math. Phys. Soc. Egypt


Bull. Soc.

87

Methyl oleanolate iodoacetate,

C83H 61 I0 4
Chim. beiges
65
5

X/O-l 7

J. Toussaint

213

X/O-18
X/O-19 X/O-20 X/O-2 1

6-Dimethylpyran-4-thione, C,H 8 OS M. A. Lasheen Proc. Math. Phys. Soc. Egypt 1:2:3: 4-Tetrachloro-l 2 3 4-tetrahydronaphthalene, C 10 8 C1 4 M. Nardelli, L. Cavalca, and A. Braibanti Gazzetta
2
:
:

....
: :

23
942

86

Dichlorotetrakisthioureanickel,
E. Weiss

C 4H16 Cl 2N 8NiS 4
284
69

(Withdrawn) and E. O. Fischer Z. anorg. Chem. DigWopentadienyl-chromium, -nickel, -cobalt, -vanadium; C l0 H 10 Cr, C 10 H 10 Ni, C 10H 10 Co, C 10 H10V X/O-22, 23, 24 (Withdrawn)

19561957
56/OS/ Other Sources contd. P. R. H. Alderman and
C.

References

R
Vol.

lis
Page

X/O-25

P.

G. Owston

Bis-(jV"JV-dimethyldithiocarbamato)nitrosylcobalt(ii),C 4

....H

Nature
12

178 177

1071

CoNaOS4
1127

X/O-26

M.

Harris, R. S.

Nyholm, and N. C. Stephenson

Bis- (o-phenylenebisdimethylarsine) palladium (n) di-odide,

C 20 H,
X/O-27
56/PR/
Physical

As 4 I 2 Pd
Science

Y. Takeuchi and R. Pepinsky Azulene, C 10 H,

124

126

Review
104 551

M/l
56/PRS/
1/1

M. Cowan and W. Gordy HI


Proceedings of the Royal Society M. T. Christensen, D. R. Eaton, B. A. Green, and H. Acetylene, C 2 2

W. Thompson

A238

15

1/2

J.

Overend and H. W. Thompson


Acetylene,

A234
A235

306
552

C 2H 2 C 6H 6
2

N/O-l
56/TFS/
Q./1

G. E. Bacon and N. A. Curry


a-Resorcinol,

Transactions of the Faraday Society

R. Freeman and R. E. Richards

[NH,]-

in

KNH

.......
....

52 52

802
913

UV/1

R. F. Barrow, J.

W.

C. Johns, and F. J. Smith

A1F

57/AC/

1957 Acta Crystallographica N/1 W. C. Hamilton [NO,]" in Pb(NO a ) 2 N/2 J. E. Worsham, jun., H. A. Levy, and S. Urea, OC(NH 2 ) 2 Q./1 J. A. Ibers and C. H. Holm
[TiF,]- in

10

103

W.

Peterson

10 10 10

319
139

TiF 9
378
687 567

X/l

W. G.

Sly

and R. E. Marsh

[BrF 4 ]- in

KBrF4
S.

X/2

R. Curti, V. Riganti, and

Locchi

AgCIO,
X/3

X/4 X/5

R. L. Sass, R. Vidale, and J. Donohue [NO,]" in NaNO, (Withdrawn) Yuen Chu Leung, J. Waser, S. van Houten, A. Vos, G. A. Wiegers, and E. H. Wiebenga
P4S,

...... ......
.

10 10

.........
,

10
10

574
199 156

X/6
X/7 X/8

M. Chackraburtty [BFO,] 2 - in BaBOF, S. van Houten and E. H. Wiebenga PS N. W. Tideswell, F. H. Kruse, and J. D. McCullough
D.

10
10 10 10

99
63 34

X/9
X/10
X/ll

Sb 2 Se, M. A. Hepworth, K. H. Jack, R. D. Peacock, and G. J. Westland FeF CoF RuF RhF 3 PdF 3 IrF, C. A. Beevers and A. F. Trotman-Dickenson
,

I.

Nitramide, 2 Lindqvist and


[S 2
6

NH
2

M.
a

Mortsell
s

]- in

KSO

.......

.....

10 10
10

406

X/12

X/O-l

J. Wessel and D. J. W. Ijdo [Cr 2 Cl,]- in Cs,Cr 2 Cl, J. D. Goedkoop and C. H. MacGillavry

G.

466
125
129

Malonic acid,

C,H4

X/O-2

M. Huber
5-Bromo-5-deoxythymidine,

10

C10 HuNO 4 S 2

12s
Acta Crystallographica P. J. Wheatley
Pyrazine,

References
contd.

1957
Vol.

contd.

57/AC/

Page

X/O-3

C4 H4N8

X/O-A
X/O-5

H. McD. McGeachin and C. A. Beevers a-Rhamnose monohydrate, CH 14 0, R. K. Bullough and P. J. Wheatley

....

10
10

182

227 233

10

JV-Methyl-2-methylsulphonyl-2-phenylsulphonylvinylideneamine,

C10Hu NO4 S 8
X/O-6
X/O-7
J. D. Dunitz

10
10 10

277 277 307

Dipyridinecobalt dichloride, CnjHioCljCoNj F.Jellinek + in muscarine iodide [C,H


80

NO

8]

X/O-8 X/O-9
X/O-10
X/O-ll

J.

D. Dunitz

Dipyridinecobalt dichloride, Y. Okaya and R. Pepinsky

C l0H

1()

Cl 8 CuN 8
10

[C 8
S.

324

4 ]-

in

ammonium hydrogen

phthalate
10

C.

Abrahams

417
435
438

Diphenyl sulphoxide, Ci 8 10 OS R. V. G. Sundera-Rao, J. W. Turley, and R. Pepinsky

H
8

10
10

Urea phosphate,

0H N O
7

X/O-12

T. Doyne, R. Pepinsky, and T. Watanabe [C4 6 4 ]~ Aspartate ion in zinc, cobalt, and nickel aspartate

H N0

....
H

trihydrate

X/O-13

D.F.Grant
Hydroxydihydroeremophilone, C 15 84 8 L. H. Jensen, S. Krimm, R. G. Parrish, and D. L. Wood AW'-Dipropionylhexamethylenediamine, C 18 MN s O, A. Zalkin [C 18 88 N] + in tetra-n-propylammonium bromide

10

498
528
557

X/O-14
X/O-15

10
10

X/O-16
X/O-17

J.

H. Bryden

10
in aminoguanidine hydrochloride

667
681

[CH,N4 ]+
Y.
J.

X/O-18 X/O-19 X/O-20


X/O-21

Okaya and R. Pepinsky [CH,N,] + in triaminoguanidinium chloride Housty and J. Clastre

10

10 10 10 10

695

/>-Dichlorobenzene,

CH4 C1 8
699
567

H. W. W. Ehrlich Acenaphthene, C 18 H 10 R. L. Sass, R. Vidale, and J. Donohue


Calcite,
J.

CaCO s
246 664
714

Dejace Chloroacetamide,

C8H4 ClNO
10

X/O-22

J.

Zeeman
[CO,]*- in lithium carbonate, Li 2 CO,

X/O-23

J.

X/O-24
X/O-25

H. Bryden Methylurea nitrate, C 8 s NO D.W.J. Cruickshank Naphthalene, C 10 8 S. C. Wallwork and H. M. Powell

10
10

504

10

48 468
173

Phloroglucinol dihydrate,

CjH,

X/O-26
X/O-27

M. Katayama
I.

10

Chloroacetamide, C 8 4 ClNO Lindqvist and B. Strandberg

AgSCN
X/O-28 X/O-29 X/O-30
J.
[I,]- in

in

NH Ag(SCN)
4

...
.

10
10

Broekema, E. E. Havinga, and E. H. Wiebenga

596
191

N(CH,) 4 I 6
10

A. Hargreaves
I.

Toluene-/i-sulphonate ion in Lindqvist


Silver thiocyanate,

Zn

salt,

[C,H,0,S]10
10

29
201

AgCNS
.

X/O-3

F.

H. Kruse, R. E. Marsh, and J. D. McCullough p:/>'-Dichlorodiphenyl diselenide and ditelluride

1957
57/AC/

contd.

References
Vo1
10
-

13s
Pas*

X/O-32
57/ACS/

Acta Crystallographica contd. J. W. Turley and R. Pepinsky


cydoSer'me hydrochloride,

480

C,H 8N0 2
F.

Acta Chemica Scandinavica A. Almenningen, O. Bastiansen, and 1 4-Dibromobut-2-yne, C 4 H 4Br 2 X/l K. Aurivillius and I-B. Carlsson
E/l
:

HgO
X/2 X/3
E.

........

Harshbarger

....

1059 1069

W. Lund and
S 4 H4 N4

S.

R. Svendsen

940
1505
189

S. Ftirberg

and

P.

Landmark

X/O-l

Formamidinium disulphide dibromide monohydrate, [C 2 H 8 N4 S 2 ] 2+ Formamidinium disulphide di-iodide monohydrate, [C 2 H 8 N 4 S 2 ] 2+ X/O-2 S. Furberg and A. Hardvik /3-Arabinose, C 6 H, O5 Bulletin of the Chemical Society of Japan 57/BCSJ/
E/l

Phosphorous acid, H,PO, O. Foss and J. Johnsen

1594

M. Yokoi
Dimethyldibromosilane, C 2 8 Br 2 Si; phenyl trichlorosilane, C,H 6 Cl,Si;
tetraphenylsilane,

30

100

hexamethyldisiloxane, C 8 hexachlorodisilylmethane,
1

H ltOSi CH Cl Si 2-chloroethyltrichlorosilane, C H CI Si -chloroethyltrichlorosilane, C H 4 Cl Si


2
;

C 24H20 Si;

2 2
2

4 4

hexachlorodisiloxane, Si 2 Cl 6 0;
tetra(trimethylsiloxy)silane,

C 12 H86

octamethylgrc/otetrasiloxane, (C 2

4 Sis ;

OSi) 4

hexamethylgir/otrisilazane,

H ,NSi) ,

methyltribromosilane, dimethyldibromosilane,
ethyltrichlorosilane,
2

CH Br
8
t

s Si;

CH

C2 H 8Br2 Si
Cl 8 Si;

trimethylbromosilane, C,HBrSi;

(C 2 H,SSi) 2 ; (C 2 H 6 SSi) 8 ; octamethylgrcfotetrasilazane, (C 2 H 7 NSi) 4


tetramethylcyc/odisilthiane,

hexamethyli^c/otrisilthiane,

tetramethyl orthosilicate,

C4H 12

4 Si

E/2

T. Ukaji Acryloyl chloride,

30

737
391

C,H8 C10
30 30

E/3 E/4 E/5 E/6

K. Kuchitsu
1
:

4-Dichlorobut-2-yne, CjHjCIj,

K. Kuchitsu
1

399

M.
S.

4-Dichlorobut-2-yne, C 4 4 C1 2 Iwasaki, S. Nagase, and R. Kojima.


:

30

230
753

1:1:2:
X/O-l

2-Tetrachloro-l

2-difluoroethane,

C 2 C14 F

X/O-2 X/O-3 X/O-4 X/O-5 X/O-6

Shibata Nickel bisacetylacetone, Ci 14NiO 4 Y. Takeuchi and Y. Saito [C 4 H,CrN,S 4 ]~ in (i) Reinecke's salt; (iii) pyridinium reineckate Y. Sasada and I. Nitta [C 7 H,O t ] + in tropolone hydrochloride

30 29
(ii)

319

choline reineckate;

30

62

(Withdrawn) (Withdrawn) (Withdrawn) K. Nakatsu, M. Shiro, Y. Saito, and H. Kuroya

30

158

X/O-7

Sodium D-trisethylenediaminecobalt(ni) [C,H, 4 CoN.)'+ H. Watase and I. Nitta


Zinc kainate dihydrate,

chloride hexahydrate,

30

889

C 10H17NO 8 Zn

14s
Dissertation Abstracts

References

1957
Vol.

contd.

57/DA/

Page

M/l
Q./1

P. A.
1
:

Kinsey
1-Difluoroethylene,

17

1910

C 8H 2F2
17

D. C. Douglas

2833

o-Chlorobenzoic acid, C,H 6 C10, 57/JACS/ Journal of the American Chemical Society M/l W. F. Edgell, P. A. Kinsey, and J. W.
1
:

Amy

79 79
79

2691

1-Difluoroethylene,

C 2 H 2 F2

M/2
X/l

W. F. Edgell, G. B. Miller, and J. W.Amy 1:1: 1-Trifluoroethane, C 2 Ha F3


R. F. Belt and N. C. Baenziger

2391

[SH 2 N0 4 ] _
X/2 [0 2 ] 2 in

316

in potassium hydroxylamine-JV-sulphonate
J. L.

R. L. Tallman,

Margrave, and

S.

W.

Bailey

79 79

2979
3017

R. E. Rundle Magnus' green salt, Pt 2 Cl 4 N4 H 12 X/O-l J. H. Burns and J. Waser Arsenomethane, C 6 Hi 5 As 6 X/O-2 (Withdrawn) X/O-3 T. Brotherton and G. A. Jeffrey cis- and trans-DL-9 10-Methyleneoctadecanoic acids, Ci 9 H 3e 2 cis- and trans-ui.-ll 12-Methyleneoctadecanoic acids, C 19 H 3 ,O a Lactobacillic acid and dihydrosterculic acid Journal of Chemical Physics 57/JGP/ E/l (Withdrawn)
:
:

X/3

Na 2 2 M. Atoji, J. W. Richardson, and

79

859

79

5132

E/2 E/3

W. M.

Barss

27

1260 1414
1311

Trichloronitromethane,
L. S. Bartell

and R.

S.

CCl,NOa Bonham

Ethylene,

C H4
2

E/4 E/5
1/1

O. Bastiansen, L. Hedberg, and K. Hedberg


eyc/oOctatetraene

K. Kimura,

S.

Suzuki,

M. Kimura, and M. Kubo

Tropone, C,H s E. D. Palik and E. E. Bell

...... .....

27 27 27 26 26 26

320
1093

NH
1/2 1/3

H. C. Allen, jun., and E. K. Plyler Methane, CH 4 G. W. Bethke and M. K. Wilson


Disilane, Si 2

972
1107 1572

I+R/l
M/l

K. N. Rao, A. H.
Allene,

Nielsen,

and W. H. Fletcher

26
27

C,H4

W.J. Tabor
Acetic acid,

C 2H4
I..

974
108

M/2 M/3

R.

W.

Kilb and

Pierce

27

Methylsilane,

M/4 M/5 M/6


M/7

R. E. E. B. Wilson, jun Methylboron fluoride, CH a BF 2 D. R. Lide, jun Methylamine, CH 6 N R. G. Lerner, B. P. Dailey, and J. P. Friend Formic acid, CH 2 2 R. J. Kurland and E. B. Wilson, jun Formamide, CH 3 NO V. W. Laurie
Difluorosilane, SiF 2

CH,Si Naylor, jun., and

26 27 26
27

1057

343

680
585
1359 1695

26

M/8 M/9
M/10

W. Kilb, C. C. Lin, and E. B. Wilson, jun Acetaldehyde, C a 4 T. Sparstad and E. Amble


R.

26
27 26

317
1588

/-Butyl cyanide,

C 6H,N
B. P. Dailey
2

R.

S.

Wagner and

Ethyl chloride,

HC1

1957
57/JCP/

contd.

References

15s
Page

Journal of Chemical Physics contd. D. R. Lide, jun., D. E. Mann, and R. M. Fristrom Sulphuryl fluoride, SF 2 2 M/12 R. S. Wagner, B. P. Dailey, and N. Solimene Ethyl bromide, C a 6 Br M/13 D. R. Lide, jun., and D. E. Mann

M/ll

....

Vol.

26 26
27

734
1593

Propylene,

Ca H,

M/14
M/15

D.

W. Magnuson

M/16
M/17 M/18

BrF, J. D. Swalen and D. R. Herschbach Propylene oxide, C a H0 B. Bak, D. Christensen, L. Hansen-Nygaard, and E. Tannenbaum

..........
.

868 223
100 241 134

27 27

26
26

1:1:

1-Trifluorodimethylacetylene,

C4H3 F,
Goldstein

B. Bak, D. Christensen, L.

Hansen-Nygaard, and E. Tannenbaum

Fluorobenzene,

C 6H6 F
W. Simmons, and J. H.
26
26
27

R. Wagner, J. Fine, J.

634
678

M/19 M/20
N/1

Acraldehyde, C,H 4 R. G. Lerner and B. P. Dailey


Propionitrile,

CaH6 N
Mann
874
563

D. R. Lide, jun., and D. E.

Methylallene, C a 4 W. R. Busing and H. A. Levy

26
27

UV/1
X/l

[OH]R. Onaka

374
981
811

BF
R. D. Burbank and F. N. Bensey, jun 27
27

X/2
X/3

BrF and BrF 5 W. H. Sachariasen and


IF,,

F. Ellinger

o-Plutonium metal F. V. Shallcross and G. B. Carpenter


Ice

26
27
27

782
195 196

X/4
X/5 X/6
X/7

M.

Atoji

and W. N. Lipscomb
trichloride,

BC1, M. Atoji, P. J. Wheatley, and W. N. Lipscomb Diboron tetrachloride, B 2 C1 4

Boron

R. E. Dickerson, P. J. Wheatley, P. A. Howell, and W. N. Lipscomb Enneaborane, B,H 1B E. B. Moore, R. E. Dickerson, and W. N. Lipscomb Tetraborane, B 4 H 10 ; pentaborane (unstable), B S U ;

27 27

200

....

209

decaborane,

B 10 H 14

X/O-l

F. L. Hirshfield

and G. M.

a-Phenazine,

C 12 H N2
8

J.

Schmidt

26
27

923 809

X/O-2
57/JCS/

F. C.

Wilson and D. P. Shoemaker Biscyc/opentadienylmolybdenum tricarbonyl,

Ci,H 10 Mo 2 O|

Journal of the Chemical Society

UV/1
X/O-l
57/OS/
E/l

G.
R.

Glyoxal,

Powell Tetramethyl ferrocyanide, C 10

W. King C 2H 2 2 Hulme and H. M.

H
la

5054
719

FeN a

Other Sources
S. Shibata,

M. Kishita, and M. Nickel(n) bisacetylacetonate,

Kubo

C 10 H 14NiO4

....
fiz.

Nature

179

320

E/2

P. A. Akishin,

V. P. Spiridonov, G. A. Sobolev, and V. A. Zhur.


a,

Naumov
Khim.
.

31

461

MgF2 MgCl MgBra


,

E/3

P. A. Akishin,

E/4

V. P. Spiridonov, G. A. Sobolev, and V. A. Naumov Zhur. fiz. Khim. SrF 2 , SrCl 2 , SrBr 2 , Srl 2 Chi-hsiang Wong and V. Schomaker . .J. Phys. Chem.
.

31 61

1871

358

(CuCl),
10

16s
Other Sources contd. M. Roualt and C. St.-Arnaud
Vinyl cyanide,
1/1 S. F.

References

1957--contd.
Vol.
.

57/OS/
E/5

Page

Canad.

Mason

1/2

[NH 2 ] _ in potassamide, W. S. Benedict and E. K.


Ammonia,

... KNH
3

C H3 N

J. Phys.

35
61

504
384
1235

J. Phys.

Chem.

2
.

Plyler

Canad.

NH

J. Phys.

35
1

1/3

1/4
1/5

H. Jones and M. Goldblatt Hydrogen fluoride, HF L. H. Jones Hydrogen iodide, HI


L.

J.

Mol. Spectroscopy

43
179

C.-P. Courtoy

Canad.

Carbon

dioxide,

C0
6

J. Phys.

35
12

608
668

M/l

T. Nishikawa

M/2 M/3

Methylamine, H. Happ
Til

CH N
and J. Sheridan
.

J. Phys. Soc.

Japan

Z. Phys.

147 61
61

567

L. F. Thomas, J. S. Heeks,

Cyanotrifluoromethane,

C F3N
2

M/4
M/5 M/6
M/7

W.

Zeil

and J.

F.

Pfrommer

Cyanotrichloromethane, C 2 C1 3 N; tert.-butyl cyanide, L. F. Thomas, J. S. Heeks, and J. Sheridan


.

....
C 6H 9 N

Z. Electrochem.

935 938
935 680

1-Trifluoroethane (methylfluoroform), T. Kojima and T. Nishikawa

1:1:

Methanethiol, 4S S. Sekino and T. Nishikawa


1
:

CH

1-Dichloroethylene,

C 2H2 Cl a

... ...
.

C 2H3 F3

61
12

J. Phys. Soc.

Japan

12

43
567

M/8 M/9
Q./1

H. Happ
BiCl 3 Til E. D. Palik and R. A. Oetjen Hydrogen selenide, 2 Se
,

Z. Phys.

147

Q./2

K. Shimomura AsBr 3 L. N. Mulay, E. G. Rochow, and E. O. Fischer


dibenzenechromium, G. G. Shepherd and H. L. Welsh Methane, CH 4 J. H. Callomon and B. P. Stoicheff
Ferrocene,
.
.

......
H
. .

.J.

Mol. Spectroscopy

223
1386

J. Phys. Soc.

Japan

12

C 10 H 10Fe;

J. Inorg.

Nuclear Chem.

4
1

231

C 12 H 12 Cr
J.

R/l

Mol. Spectroscopy
.

277
373

R/2

Canad.

But-2-yne (dimethylacetylene), C 4 6 ; Cyanoacetylene, C 3 HN; Diacetylene,

J. Phys.

35

C4Ha

35 35

R/3

B. P. Stoicheff

730

Hydrogen,

R/4

B. P. Stoicheff

Butatriene,

C 4H4
B. P. Stoicheff

837
373 602

R+I/l
UV/1

J.

H. Callomon and
Acetylene,

C 2H2
P.

...

D. Premaswarup and R. F. Barrow

TaO
UV/2
UV/3
R. F. Barrow,

....

Nature

35
180

G. Dodsworth, and P. B. Zeeman

Proc. Phys. Soc.

70A
10
10

34
231 231

GaF F. W. Dalby

Spectrochim. Acta

NHO
UV/4
UV/5
K. Dressier and D. A. Ramsay

NH
UV/6
UV/7

A. Michel

Z. Naturforsch.

12a
126

887
1

OH
P.G.Wilkinson

N
S.

Astrophys. J.

M.
A1F

Naude" and T. J.

Hugo

Canad.

J. Phys.

35

64

1957contd.
57/OS/
Other Sourcescontd. A. E. Douglas

References
Vol.

R
Canad.
J. Phys.

17s
Page 71

UV/8 UV/9

35 35

SiH
N. A. Narasimham [PH]+ N. A. Narasimham [PJ+ K.-A. Wilhelmi [Cr,O s ]- in KCrs O s N. A. Shishakov
. .

"
'

901
1242

" 35

UV/10
X/l

" 44
2

Naturwiss.
Krystallografiya

580 689 609


691

X/2

Pt0 2
X/3
T. S. Khodashova
2

X/4
X/5

[Co(H 8 0) ,]+ and [GeF,]*- in [Co(H 2 0) ,] [GeF,] G. B. Bokii and N. A. Parpiyev

X/6 X/7

[GaCl 4 ] 2 - in GaCl 2 (Withdrawn) V. Scatturin, P. Bellon, and R. Zannetti


Silver oxide,

[Ru(NH8 ) 4 (NO)(OH)] CI 2 G. Garton and H. M. Powell J. Inorg. Nuclear Chem.


8

[RuH18 Ns

...
.
. .

]+ in

84

Ricerca

sci.

27

2163 278 419 490


465

AgO
.
.

X/O-l

X/O-2

X/O-3

M. Nardelli, and L. Coghi Nuovo cimento Bisacetamidecadmium chloride, C 4 H 10 CdCl 8 N 2 O 2 T. Hahn and M. J. Buerger Z. Krist. [C 2 H 6 N0 2 ] in diglycine hydrochloride B. Zaslow and R. E. Rundle .J. Phys. Chem.
L. Cavalca,

X/6
108
61

[FeCl 4 ] _ in tetraphenylarsonium tetrachloroferrate

X/O-4
X/O-5

R. Mason

Nature
.

179
61

3:4-5: 6-Dibenzacridine, C 22 Hi 4 N K. A. Becker, K. Plato, and K. Plieth


2
:

Z. Elektrochem.

X/O-6
X/O-7 X/O-8 X/O-9
X/O-10
X/O-l 1

M.

5-Di-/>-bromobenzylidene9Wopentanone, Nardelli, L. Cavalca, and G. Fava


2 8

Bisurea cadmium dichloride, B.Jerslev


<mfc'-/>-Chlorobenzaldoxime,

C H CdCl2N4 O a
7

....
C18H16 Br2
. .

96
1232

Gazzetta

87
180

Nature

1410

C H,ClNO
76
109

C. Romers, C. B. Shoemaker, and E. Fischmann Rec. Trav. chim. 3-Chlorobenzoquinone 4-oxime, C,H 4 C1N0 2 R. Pepinsky, Y. Okaya, M. S. Ahmed, and V. Vand Z. Krist.

490
367
1209

[A1H, 2

8]

3+ in

an alum

M.

Nardelli, A. Braibanti, and G. Bisthioureanickel dithiocyanate,

Fava

Gazzetta
Z. Krist.

W. Nowacki and H. Jaggi


Phthalic acid,

C4 H 8NNiS 4
J. Phys.
. .

87
109
61

272
1388
137

C 8H,04
Chem.
Gazzetta

X/O-12
X/O-13

D.T.Cromer [C 2 CuN 2 ]inKCu(CN) 2 M. Nardelli, L. Cavalca, and

A. Braibanti Dichlorobisthioureacadmium, C 2 8 CdCl 2

87

X/O-14 X/O-15 X/O-16


X/O-17 X/O-18

(Withdrawn) Ya. Ya. Blejdelis and G. B. Bokii

tow-[Pt(NH 3 ) 2 (SCN) 2 ]
Ya. Ya. Blejdelis

....
.
.

N4 S

Krystallografiya

2 2

281

278
239
734

>-[Pt(NH 3 ) 2 (SCN) a ] E. K. Iukhno and M. A. Porai-Koshits


franj-[Ni(NH,) 4 (NCS),], T. I. Malinovskii

C H12N,NiS
2

2
2

Bis-/>-toluidinezinc chloride,

C14Hl8 Cl 2N2Zn Dichloro-/>-toluidinecobalt(n), C 14 H 18 Cl 2 CoN 2

X/O-19

X/O-20

G. B. Bokii and G. A. Kukina [C 2 4 Br 8 Pt]+ in potassium ethylenetribromoplatinite monohydrate; [C 2 4 Cl 3 Pt] + in potassium ethylenetrichloroplatinite monohydrate B. Jerslev Thesis Univ. of Copenhagen

H H

....
C,H 6 ClNO

400

syn-

and anft'-/>-Chlorobenzaldoxime,

18s
Other Sourcescontd.

References

19571958
Vol.

57/OS/

Page

X/O-21

Yu Tashpulatov,

Z. V. Zvonkova,

and G.

S.

Zhdanov
Krystallografiya

33

2-Mercaptobenzthiazole, C,H 6 NS, X/O-22 Y. Takeuchi and R. Pepinsky Z. Krist. Pyridinium reineckate, [C B H,N] [C 4H,CrN 8 S 4] 57/PRS/ Proceedings of the Royal Society X/O-l D. Crowfoot-Hodgkin, J. Pickworth, J. H. Robertson, R. J. Prosen, R. A. Sparks, and K. N. Trueblood

189

29

A242

228

Vitamin
57/TFS/
1/1

Bl2 C 63H 88 CoN 14


,

14

P
53

Transactions of the Faraday Society

R. N. Dixon and N. Sheppard


Iodosilane,

282
1397

SiH 3 I

M/l

J.

Trichloroacetonitrile,

G. Baker, D. R. Jenkins, C. N. Kenney, and T. C 2 C18

M. Sugden

53

1958

58/AC/ N/1

Acta Crystallographica
L. Tenzer, B. C. Frazer, and R. Pepinsky

505
612 383
361

[NH4]+ and [PHa


N/2 N/3 X/l
A. F. Andresen

]- in

NH H,P0
4

(tetragonal form)

u,o 8
J. Hvoslef Pentaerythritol, P. A.

C6Hls

Kokkoros and P.
in

J. Rentzeperis

[S0 4 ] 2 X/2 X/3

CuS04 and ZnSO

.......
H. MacGillavry
. .
.

H. Bode and H. von Dohren [NbF 6 ]- in KNbF 6 and [TaF,]- in KTaF,


C. A. Beevers [PH0 2 ~ in
4]

80

273

CaHP0 4 ,2H2
.

X/4 X/5 X/6


X/7

E. S. Clark, D. H. Templeton, and C. Auric chloride dimer, Au 2 Cl,

284
315

D. R. Davies and D. E. C. Corbridge [P3 O 10 ] 6 - in Na6 P,O 10 phase II L. H. Loopstra and C. H. MacGillavry

[SHOJG. Gattow

in

KHS04
CuSeO2H2
, ,
,

......

349
377

[SeO,]- in

X/8 X/9
X/10
X/ll

W. H. Bauer

MnF2
R. L.
F.

S.H4 N4

FeF 2 CoF 2 NiF 2 ZnF s Sass and J. Donohue


,

.........
.......
C13H22Ns
4

488
497 610

A. Cakajdova Cu(NH3 ) 2Br2 and Cu(NH,),Cl, A. Zalkin and D. E. Sands Nb 2 Cl l0


I.

Hanic and

[CuH 6 N 2 ] 2 +

in

615
686 689
747
17

X/12 X/13

P. J. Rentzeperis [S0 4 ]- in

and C. T. Soldatos

MgS0 4

W. H. Watson, jun., and J. Waser [W2 C1,] 3 - in KS 2 C1

X/14

N.

Bartlett

and R. Maitland

PdF 2 X/O-l
Y. C. Leung and R. E. Marsh
L-Leucyl-L-prolylglycine "mono"hydrate,
J.

X/O-2 X/O-3

H. Bryden

31

X/O-4

5-Aminotetrazole hydrazine salt, W. G. FerrierandJ. Iball Octahydrochrysene, C 18 24 R. E. Jones and D. H. Templeton Acetic acid, C 2 4 2

CH2N4 and

[N 2 H 6 ] + hydrazinium ion
,

325

484

1958
58/AC/

contd.

References
Vol.

19s
Page

Acta Crystallographica contd. G. D. Christofferson, R. A. Sparks, and J. D. McCullough a-Dimethyl tellurium dichloride, C 2 H e Cl 2Te X/O-6 V. Amirthalingam and V. M. Padmanabhan [C,H,0,]~ in lithium acetate dihydrate

X/O-5

782

896
225

X/O-7

Y. Iitaka
y-Glycine, [C 2 6 G. D. Christofferson
I.

H N0

2]

X/O-8 X/O-9
X/O-10
X/O-ll

and J. D. McCullough

Diphenyltellurium dibromide, C l2 10 Br 2Te L. Karle, H. Hauptman, J. Karle, and A. B. />'-Dimethoxybenzophenone, C ls 14 s

....
Wing

249
257

H O

M.

I. Kay and L. Katz a-Pimelic acid, C,H 12

289
4

J. Trotter

Di-indenyliron,

C 18H 14Fe

X/O-12

I.

Rowe and

B. Post

X/O-13

Thianthren, C 12 8 S 2 R. Shiono, D. W. J. Cruickshank, and E. G.


Pentaerithritol,

........
Cox
.

355
372

389 413

C 6H 12

X/O-14
X/O-15 X/O-16
X/O-17

D. B. Chesnut and R. E. Marsh


eycfoPropanecarbohydrazide, C 4 J. Trotter 14-Benzobisanthrene, C 80 14 1 D. J. Sutor
:

H 8N

423 453 476

Caffeine,
J. Iball
:

C 8H 10N4 O 2 and D. W. Young


: :

X/O-18 X/O-19 X/O-20


X/O-21 X/O-22

9 10-Dihydro-l 2 5 6-dibenzanthracene, F. V. Shallcross and G. B. Carpenter


:

C 28 H1 ,
491

Cyanoacetylene,

C,HN

(Withdrawn) H. C. Watson and A. Hargreaves


j3-Naphthol,
J. T.

C 10H 8O

.....
C 14H 10FesO4

556 599 620

Roussin's red ethyl ester, O. S. Mills

Thomas, J. H. Robertson, and E. G. Cox C 4H 10 Fe 2N4 O4 S 2

Dicjic/opentadienyldi-iron tetracarbonyl,

X/O-23

R. E. Marsh
a-Glycine, [C 2H,N0 2]

654
626
632

X/O-24
X/O-25 X/O-26 X/O-27
X/O-28

F.Jellinek

[C 2

H N] + in monoethylamine hydrobromide
8

W.

B.

Wright

Glutathione,

CmHuNjOjS
710
718

(Withdrawn)
C. Dean, M. Pollak, B. M. Craven, and G. A. Jeffrey 1 2 4 5-Tetrachlorobenzene, C e 2 Cl4 M. Przykylska and F. R. Ahmed
: : :

X/O-29 X/O-30
X/O-31

Annotinine bromohydrin, C 16 22 BrNO s A. W. Hanson and F. R. Ahmed [C NO] + in D-methadone hydrobromide


21

H 28

J.

R. Brathorde and E. C. Lingafelter Decanamide, C 10 H 21 NO E. E. Havinga and E. H. Wiebenga [I 2 ]~ and [I s ]~ in tetraethylammonium heptaiodide,
A. Shimada
t-Erythritol,

X/O-32

C4H10 O 4

X/O-33

X/O-34
X/O-35

le Bihan [CN] _ in sodium cyanide dihydrate, Y. Tomiie, C. H. Koo, and I. Nitta

M.

......... .........
CH4NNaO
a

...... ..... .....

724
729
733 748

C gH20 I,N
770

774 803

Diformylhydrazine, C 2 4 2 2 J. Trotter 9 10-Dibromoanthracene, C, 4


:

HN

H Br,
8

20s

References
Acta Crystallographica contd. M. E. Senko and D. H. Templeton
3-Hydrazino-5-mercapto-l 2 4-triazole, C 2 6 N,S W. H. Kehl and G. A. Jeffrey 4-Methyl-l 2-dithia9>c/opent-4-ene-3-thione, C 4 4 S 8
: : :

1958contd.
Vol.

58/AG/

Page

X/O-36 X/O-37

11

808
813

11

X/O-38
X/O-39

G. Gallow and J. Zemann


Azurite,

11

866
897
41 61

C3 H 2 Cu3O g
C4H4
2

M.
H.

I.

Kay

Diketen,

X/O-40
X/O-41

P. King, L. E. Alexander, and G. G. Sumner Zinc salicylate dihydrate, C 14 14 O e Zn

A. J. von [C 4 4

Bommel and J. M. Bijvoet 2_ in ammonium hydrogen 6]

.......
C
5

11

11

D-tartrate
11

X/O-42 X/C-^3

D.J. Sutor
Theophylline, C 7 10 4 3 M. Bailey 5-Dichloroanthraquinone, C 14 6 C1 2 2 1 E. N. Maslen, D. E. Jukes, and C. J. B. Clews 2 5-Diamino-4-mercapto-6-methylpyrimidine,
:

83
103 115 158

H NO

11

X/O-44
X/O-45

11

HNS
8

J.

H. Bryden
Azo-iii-jV-chloroformamidine,

H C1 N,
4
2

X/O-46
58/ACS/

G. Johansson and

W. N. Lipscomb

Roussin's red ethyl ester,

C4 H10 Fe2N4O 4S 2

.......
.
. . . . . . .

11

11

594

Acta Chemica Scandinavica A. Almenningen, O. Bastiansen, and P. N. Skancke Hexaphenylbenzene, C 42 H S0 E/2 A. Almenningen, O. Bastiansen, and M. Tratteberg
E/l
Buta-1
:

12
12

1215
1221

3-diene,

C4 H
12

E/3

A. Almenningen, O. Bastiansen, and P. Svendsas


2
:

1671

2'-Dithienyl,

C 8H,S 2
12

X/l

X/2 X/3

0. Foss and O. Tjomsland rTeS 4 6 ] 2 - in BaTeS 4 02H 2 1. Lindqvist and C. I. Branden


SbCl O. Foss and O. Tjomsland [S 5 O e ] 2 - in Ba(S 6 0),(CH,) 2 CO,H 2 O. Foss and A. Hordvik [S 4 O e ] 2 - in Na 2 S 4 0,2H 2 K.-A. Wilhelmi [Cr 3 8 ]- in KCr 3 O s
,

52

12 12 12 12 12 12

134

POCl s

44
1700
1965
1297 1568

X/4
X/5

X+N/l
X+N/O-l
X/O-l

K. Aurivillius and I. Carlsson Mercury (n) oxide (hexagonal form), (HgO)


J. Hvoslef

Mercuric cyanide,
E.

C 2HgN2
12

W. Lund

1768

X/O-2

Acetaldehyde-ammonia, R. Bringeland and O. Foss


Ethylene thiocyanate,
C.

C 2H NO
7

12
2

79

C4H4N

S2
12

X/O-3

Romming

668
1782

X/O-4

Piperazinium bisdichloroiodide, C 4 Hi 2 Cl 4 I 2 2 O. Foss, J. Johnsen, and O. Tvedten [C 2 8 4 S 2 ] 2+ in formamidinium disulphide dibromide monohydrate

12

HN

X/O-5

X/O-6 X/O-7 X/O-8


X/O-9

and formamidinium disulphide diiodide monohydrate O. Hassel and K. O. Stromme Benzene-bromine (1:1) complex, C 6 H 6 Br 2 (Withdrawn) (Withdrawn) O. Foss and O. Tjomsland
l,2-Dithiolan-4-carboxylic acid, O. Foss and O. Tjomsland

12

146

12

1810
1799

C4H

2S2

12

Thiuret hydroiodide,

C 2H4 IN 8S 2

1958
58/BCSJ/

contd.

References
Chemical Society of Japan
:

R
Vol.

21s
Page

Bulletin of the

E/l

M.

E/2

Iwasaki 1 2-Dichloro-l E. Hirota


:

Sulphur monobromide, S 2 Br 2 ; sulphur monochloride, S 2 C1 2

X/l

Y.

Komiyama

X/O-l

X/O-2 X/O-3
58/DA/
E/l

Bromodinitrotriamminecobalt(in), CoBrH 8 8 4 Y. Yamamoto, K. Kinoshita, K. Tamaru, and T. Yamanaka [CN2 ] 2 ~ in calcium cyanamide, CaCN2 H. Watase, Y. Tomiie, and I. Nitta Kainic acid monohydrate, C 5 16 4

........... ...........
1
:

31
31

1071

2-tetrafluoroethane,

C 2C12F4

130

31 31 31 31

26
501

714 932

H N0

H. Watase
Allokainic acid,

C 10H16NO4

Dissertation Abstracts

C.

W. W. Hoffmann
cii-l
:

2-Dichloroethylene,

E/2

R. H. Schwendeman

Methyl trifluorosilane,

..........
C 2H2 C1 2

18

420
1645

18

CH

3 FSi;

acetaldehyde,

C aH40;

1/1

1:1: 1-Trifluoroacetaldehyde, C 2HFa O; 1:1: 1-Trifluoroethane, C 2H3 F3 W. M. Ward


Phosphine, D. R. Sears

18 19

1823

PH3
1225
in

X/l

[MnF6 ] n*58/JACS/
E/l
1/1

(NH4 2 MnF
)
.

Journal of the American Chemical Society R. L. Livingston, C. N. R. Rao, L. M. Kaplan, and L. Rocks 1 1-Dichloroethylene, C 2 2 C1 2 H. C.Allen, jun., and E. K. Plyler
:

80 80
80

5368

2673
3483
5571

Ethylene,

C SH4

M/l
X/l

N. Muller and D. E. Pritchard


Malononitrile,

C 8H N
2

X/2

R. A. Jacobson and W. N. Lipscomb Octaboron octachloride, B 8 C1 8 J. L. Hoard, R. E. Hughes, and D. E. Sands


Boron,

.......
sesquicarbide,

80 80

4507

X+N/l
X/O-l

M.
F.

Atoji, K. Gschneidner, H. Spedding

Lanthanum
E. L. L.

...........
jun., A.

H. Daane, R. E. Rundle, and

80 80

1804 4141

dicarbide,

LaC 2 lanthanum
;

La 2 C 3

Amma and R. E. Rundle Trimethylindium, C 3 8 In

X/O-2

K.

Steinrauf, J. Peterson,

and L. H. Jensen
4 S 2]

L-cystine hydrochloride,

[C 6 H 12 N 2

.....
8

80 80

3835

X/O-3

H. G. Smith and R. E. Rundle


Silver perchlorate-benzene complex,

5075 4745

C 8H 8AgC104
80

X/O-4
58/JCP/
E/l

F. S.

Mathews and W. N. Lipscomb


[C 8

9>c/oOctatetraenesilver nitrate,

Journal of Chemical Physics


C. C.

Wong and Wong and

V. Schomaker

Trifluoroiodomethane,

CF8 I

........
-

H Ag]N0
8

28 28
28

1010

E/2

V. Schomaker

1007
185

Tetramethyl-lead,

C 4H 12 Pb
;

E/3

Y. Morino and E. Hirota Hexachloroethane, C 2 C1 8

hexachlorodisilane, Si 8 Cl 8 ;

trichloromethyltrichlorsilane,

CCl 3

E/4
1/1

Y. Morino and K. Kuchitsu 1-Chloropropane, C 3 7 C1

........
SiCl,

28 28

175
1005

1/2

W. Daasch Antimony trichloride-benzene complex, W. E. Hobbs Chromyl chloride, CrCl 8 2


L.

C 8 Cl 3HSb
28
1220

22s

References
Journal of Chemical Physics contd. A. H. Guenther, T. A. Wiggins, and D. H.

1958 contd.

58/JCP/
1/3

Rank

Carbon disulphide, CS,


1/4
1/5

R. Trambarulo, A. Clark, and C. Hearns Formic acid, CH 2 2 J. Overend and B. Crawford


Allene,

C aH4

.......
......

.....

....

Vol
28 28 29 28 29 28 29 28 28 29

Page

682 736
1002

1/6 1/7

E. Hirota

H
I-f-R/1

839
56

I+R/2
M/l

O. Schnepp Hexamethylbenzene, C 12 I8 T. Wentnik, jun., and V. H. Tiensuu BBr s H. R. Linton and E. R. Nixon Disilyl sulphide, Si 2 H e S J. D. Swalen and B. P. Stoicheff

826
921 671

Methyldifluorosilane,

CH

F 2 Si
572 383

M/2

D. R. Lide, jun., and D. E. Trimethylamine, C a H,N


L. Pierce

Mann

M/3

M/4 M/5 M/6

M/7

Methylmonofluorosilane, 6 FSi E. Hirota, T. Oka, and Y. Morino Propargyl chloride, C a a Cl J. P. Friend and B. P. Dailey cycloPropyl cyanide, C 4 6 N; grc/oPropyl chloride, C a 6 Cl C. C. Costain 2 0; COS; hydrogen cyanide, CHN; methyl fluoride, CH,F; methyl chloride, CH a Cl; methyl bromide, CH,Br; methyl iodide, CH,I; methyl cyanide, C 2 3 N; methyl wocyanide, C 2 H,N; cyanoacetylene, CHN; propyne, C a 4 D. R. Lide and D. E. Mann Trimethylphosphine, C s H,Pj fcrf.-butyl fluoride, C 4 9 F;

CH

29 29 29

444
577

864

29

914

isobutane,

C4H 10

M/8
N/1
Q./1

D. R. Herschbach and L. C. Krischer


Propylene, C 3 6 S. W. Petersen and H. A. Levy [C 4 a 4 ]~ in potassium hydrogen maleate F. A. Cotton, J. W. George, and J. S. Waugh

28 29

728

948 994 929


1381

SF4
QV2
J. A. Ibers and D. P. Stevenson [NH 4 ]+ in 4 C1 and 4 F;

NH

NH N

[N 2 H,] 2 +

.......
in

....

28 28 29

N2H,F,

OJ3
Q./4

F.J.Adrian
Cyanuric chloride, C a Cl a a R. D. SpenceandJ. D. Muller

29
28 28

961

OH

in dioptase,

(CuSiO a ,H 2 0)

R/l

A. R. Emery and R. C. Taylor

[BH 4 ]X/l

X/2

L. Trefonas and W. N. Lipscomb Tetrafluorodiborine, B 2 F 4 F. L. Hirshfeld, K. Eriks, R. E. Dickerson, E. L. Lippert, jun.,

and W. N. Lipscomb

PeH10
58/JCS/

...... ........
di-hydrate,

1029

54

28

56

M/l
OJl

Journal of the Chemical Society D. J. Millen and K. M. Sinnott


Nitryl chloride,
S.

NC10 2

X/O-l

MaridcandJ. A. S. Smith Molybdenum trioxide mono- and N. C. Kunchur and M. R. Truter


Thiourea, 4N 2 S N. C. Kunchur and M. R. Truter Dichlorobisthioureazinc, C 2 8 Cl 2

MoH

and

MoH O
4

CH

X/O-2

350 886
2551

3478

4S 2

Zn

1958contd.
58/JCS/

References
Vol.

23s
Page

X/O-3

Journal of the Chemical Society contd. W. K. Grant and J. C. Speakman 2 :3-Dihydro-2 3-methylene-l 4-naphthaquinone,
:
:

CuH 8

X/O-4

M. M. Harding
Mercury dithizone complex (with pyridine of crystallization), CseHsjHgNidSj H. Rayner and H. M. Powell Amminonickel(n) cyanide (hydrated), C 2 H 3 N 3 Ni,JH 2
V.
,

3753

4136

X/O-5
58/OS/
E/l

J.

3412

Other Sources
P. A. Akishin, P. Spiridonov,

G. A. Sobolev and V. A.
Zhur.

Naumov
fiz.

Khim.
Sci.

32

58

E/2

BaF 2 BaCl 2 BaBr 2 Bal 2 C. N. R. Rao and R. L. Livingston


, ,

Current

27

330

Tetrachloroethylene,

C1 4

E/3

Es/1

1/1

V. Schomaker, M. Kimura, and B. Weinstock, quoted by B. Weinstock and J. G. Malm Proceedings of second U.N. international conference on peaceful uses of atomic energy, Geneva WF OsF IrF UF NpF 6 , PuF B. K. Vainshtein and R. N. Kurdumova Kristallografiya [GeF 6 ] 2 - in (NH 4 ) 2 GeF 6 (cubic modification) M. F. O'EHvyer J. Mol. Spectroscopy
. .
.

28
3
2

125

Iron pentacarbonyl,
1/2

......
C6 FeO e

29
144

D. C.

McKean

Spectrochim. Acta

13 10 13

38

Disilyl ether, Si 2

HO
e

I+R/l

E. R. Lippincott

and R. D. Nelson

Ruthenocene,

C 10 H 10Ru
R. Eaton, and H.

307 223

I+R/2

P. E. B. Butler, D.

W. Thompson
and J.
S.

Keten,

C2H2
W. Mayo, H.
E. Opitz,

I+R/3

R. C. Lord, D.

Peake
Spectrochim. Acta
12

147

Disilyl ether, Si 2

M/l

B. Bak, L. Hansen-Nygaard,
f-Butyl isocyanide,

and J. Rastrup-Andersen
J.

Mol. Spectroscopy

C 6H 9N
.

54

M/2 M/3

(Withdrawn)
A. P. Cox, L. F. Thomas, and J. Sheridan
yc/oPentadienylnickel(i) nitrosyl,
. .

Nature

181 181

1157

C6 H 4NNiO

M/4
M/5

A. P. Cox, L. F. Thomas, and J. Sheridan Diazomethane, CH 2 2

...
Eisinger

1000

H. Lew, D. Morris,

F. E. Geiger, jun.,

and J. T.

Canad.

J. Phys.

36

171

Rubidium

fluoride,

RbF
13

M/6

B. Bak,

D. Christensen, L. Hansen-Nygaard, and J. Rastrup-Andersen Spectrochim. Acta

120

Vinyl fluoride,

C 8HSF
2

M/7

B. Bak, L.

Hansen-Nygaard, and J. Rastrup-Andersen J. Mol. Spectroscopy

Pyridine,

C6H N
6

361

M/8

A.

I.

Barchukov, T.

M. Murina, and A. M. Prokhorov


Optika
i

Spectroskopija

Ethyl chloride,

C2H6 C1

4
62

521

M/9
Q./1

G. Glockler Formaldehyde,

CH O
a

J. Phys.

Chem.

1049

T. Cole, H. O. Pritchard, N. R. Davidson, and H.

M. McConnell
Mol. Phys.
1

406
165

CH
QJ2

M. Goldman
Trichloroacetic acid,

C4H2 C1,04

J. Phys.

and Chem.

Solids

24s
Other Sources contd.
Q./3
J.

References

1958--contd.
Vol.

58/OS/

Page

W. EmsleyandJ.

A.

S.

Smith

Proc.

Chem.

Soc.

13

53

R/l

Thiourea, 4N 2 S E. A. V. Ebsworth, J. R. Hall, M. J. MacKillop, D. C. McKean, N. Sheppard, and L. A. Woodward Spectrochim. Acta
. .

CH

202

Trisilylamine,

Si,H,N
Canad.
J. Phys.

R/2

B. P. Stoicheff

36
152

218
402 336
1336
1557

UV/1

Carbon disulphide, CS 2 H. Neuhaus

Z. Phys.

InH

UV/2
UV/3

R. Holland, D.

W.

G. Style, R. N. Dixon, and D. A. Ramsay

Nature
J. Phys.

182

and CNS F. W. Dalby

CNO

Canad.

36

NHO
UV/4
UV/5
V. V. Rao and P. T. Rao

[OJ+
R. A. Durie and D. A. Ramsay

CIO; BrO

.... ....

36 36

35

UV/6 UV/7
UV/8
X/l

(Withdrawn) A. E. Douglas and K.


P*

S.

Rao

36

565
1526

K.

S.

Rao

36

PO

A. Wilson and D. F. Carroll Chem. and Ind. Trimeric phosphonitrilic chloride (phosphorus chloronitride trimer), P 3 N S C1 8

48

1558

X/2

M.

T. Falqui

Platinic chloride, PtCl 4

X/3

P. Bourre-Maladierre

[S0 4 ] 2 X/4
X/5 X/6
X/7
C. Delain

in

H S0
2

,H 2

......
. .

Ann. Chim.

1160
1063
1461

Compt. rend.

246
247

[AsOJ 3 I.

in

(NH4 )H 2As0 4

Lindqvist and J. Weiss

Platinum
Z.

tetrathionitrosyl,

Zvonkova Tribromoboron sulphide, B,Br s S 3 C. Aravindakshan


[CIO,]- in

KC10 3

....... .......
Pt(SN) 4
.
. .

.J.

Inorg. Nuclear

Chem.

6
3
111

184

Krystallografiya

564
35

Z. Krist.

X/8 X/9

J.

Weiss and D. Neubauer Pb(NS) 2 NH,


Giglio

Z. Naturforsch.

13b
45
110
81
182

459
82

M.

Naturwiss.
Z. Krist.
Bull. Soc. franc.

X/O-l

[S0 4 ] 2 - in Na 2 Zn(S0 4 ) 2 ,4H 2 W. Nowacki and G. F. Bonsma


Erythraline hydrobromide,

89 35 247 275

C18H20BrNO 8
Min.
Crist.
2
. . .

X/O-2

P.

Romani
Bromoantipyrene,

C 1IH11BrN

X/O-3

S. Bezzi,

M. Mammi, and C. Garbuglio 2,5-Dimethyl(thiothiophthen), C 7 HS,


Iresin p-dibromobenzoate,

Nature

X/O-4
X/O-5 X/O-6
X/O-7

M. G. Rossmann and W. N. Lipscomb

Tetrahedron
Proc.

C 29H 28Br 2
Shearer
.

9
.

J.

D. Dunitz and H.
cyc/oDodecane,

M. M.

Chem.

Soc.

182

348

C 12H12
Nature
465
346

D. Grdenic and B. Matkovic Thorium(iv) acetylacetonate, D. Hall and M. D. Woulfe

2:2': 2"-Triaminotriethylamuienickel(n) C 8 H18NNiS2

....
.

C 20H28 O 8Th

Proc. Chem. Soc. uothiocyanate,

X/O-8

M.

Nardelli, G. Fava, and L. Armellini Thiophen-2-carboxylic acid, C 6 4 a S

Ricerca

sci.

28

383

HO

1958
58/OS/

contd.

References
Vol.

25s
Page

Other Sourcescontd.

X/O-9

C. Romers and E.
[Br,]- in

W. M. Kealemans
Proc. K. ned. Akad. Wetenschap

61B

345

X/O-10

[N(CH8) 8H] a [Br][Br3] V. M. Padmanabham and J. Shankar


Proc. Indian Sci. Congr. (1958)
/i-Azotoluene,

45
Part III

43

C 14H14N,
Z. Krist.

X/O-l 1

R. V. G. Sundara Rao, K. Sundaramma, and G. Sivasankara Rao


110 231 159
142

Dibarium cupric formate tetrahydrate,

X/O-l 2
X/O-13

E. G.

Cox

Benzene, C 6 H, E. Weiss and E. O. Fischer

....
.

C,HMBaaCuO, 6
Rev. Mod. Phys.
Z. anorg.

30

Chem.

286
14
3

X/O-l 4

X/O-15 X/O-16 X/O-17

Dibenzenechromium, C la H la Cr S. Ramaseshan and K. Venkatesan 3 3'-Dibromobenzophenone, C 18 H 8 Br a O Z. V. Zvonkova and V. P. Glushkova


:

Experientia
Kristallografiya

237
359
1751

/>-Bromophenylboric acid,
F.

C 6 H eBBrO
Coll. Czech.

Hanic

Chem. Comm.
Kristallografiya

23
3

Cadinol dihydrobromide, T. I. Malinovski

...

C 16H a6Br2
364
235

Di-iododi-/>-toluidinecobalt(n),

C^H! CoI 2N a
Gazzetta

X/O-18
X/O-19 X/O-21
X/O-22 X/O-23 X/O-24

M.

Nardelli, L. Coghi, and G. Azzoni Monomethylureacadmium chloride, C 2 H 6 CdCl aN a O

88

(Withdrawn)

M.

A. Porai-Koshits and A. S. Antsyshkina Dithiocyanatotetrapyridinenickel(n), C 22

Kristallografiya
a

686

H20N NiS
a

X/O-25

(Withdrawn) (Withdrawn) K. Osaki Ann. Ref. Sci. Works Fac. Sci., Osaka Univ. Strontium formate dihydrate, C a H,O e Sr Z. V. Zvonkova and Yu Tashpulatov Kristallografiya .
.

6
3

13

553
1226

Thiourea,

CH N
4

S
.

X/O-26
X/O-27 X/O-28 X/O-29

M. Mammi, C. Garbuglio, and G. Traverso Gazzetta Thio-thiophthen, C,H 8 S 8 V. Scatturin and A. Turco J. Inorg. Nucl. Chem.
S. Bezzi,

88
8
182

NiBr 2 ,2P(C 2 H s ) 3

...
.

447
1730

E. C. Lingafelter Bisethylenediaminedijjothiocyanatonickel (n)


,

Nature

C 6H, NNiS a
6

A. B. Ablov and T. Malinovskii


Bis-/>-toluidinezinc chloride,

Doklady. Akad.

Nauk

S.S.S.R.

123
3

677

C 14 H18 Cl 2N2 Zn
. .

X/O-30
X/O-31

A.

S. Antsyshkina and M. A. Porai-Koshits Tetrapyridinenickel(n) dibromide, C 20 20 Bra

Kristallografiya

676 329
1

V. M. Padmanabhan
S.

....

N Ni
4

Proc. Indian Acad. Sci.

47A

Trisacetylacetonatocobalt(m),

Cj5H al CoO s

. . .

X/O-32 X/O-33
58/PR/

Raman
[C,

H 16 NO] + in ephedrine hydrochloride H NO4


.

47A
181

I.

Nitta, H. Watase, and Y. Tomiie Kainic and allokainic acid, C 10 16

Nature

761

Physical

Review

M/l

A. H. Barrett and

M. Mandel

109

1572

GaCl, GaBr, Gal; InCl, InBr, Inl; TIF, T1C1, TIBr, Til 58/PRS/ Proceedings of the Royal Society UV/1 J. H. Callomon [CS 2 ]+ E. G. Cox, D.W.J. Cruickshank, and J. A. S.Smith X/O-l
.

A244
247

220
1

Benzene,

C 8H,
W. Yorke CH^NjO,
54
321

58/TFS/

Transactions of the Faraday Society

OJ1

R. E. Richards and R.
Nitroguanidine,

R
59/

26s

References
1959 Acta Crystallographica A. E. Austin Uranium monocarbide, CU; uranium dicarbide, CjU; uranium sesquicarbide, C 8U 2 N. A. Curry and W. A. Runciman [C 6 CoN 6 ] 3- in potassium cobalticyanide E. Keulen and A. Vos Tetraphosphorus triselenide, P 4 Se 8 G. Collotti, L. Conti, and M. Zocchi Lead chromate (orthorhombic form), PbCr0 4 D. A. Wright and B. R. Penfold Phosphorus thioiodide, P4 I 2 S 8 I. Lindqvist and C-I. Branden SbCl,-POCl, (Withdrawn) D. E. Sands and A. Zalkin
Vol.

1959
Page

AC
N/1

12

159

N/2
X/l

12 12
12

674
323

X/2 X/3

416
455 642

X/4
X/5 X/6 X/7
X/8 X/9

.......

12 12

12
12

723 739
17

Mo 2 Cl 10
Hanic a-Cu(NH) 2 Br 2 Y. K. Yoon and G. B. Carpenter [H s O]+ in HC1,H 2 D. E. Sands, A. Zalkin, and R. E. Elson Niobium oxychloride, (NbOCl 3 ) 2 B. Morosin and E. C. Lingafelter Caesium tetrabromozincate, CsZnBr 4 B. R. Penfold and J. A. Grigor Iron(n) chloride tetrahydrate, FeCl 2 ,(H 2 0) 4 R. B. Gillespie, R. A. Sparks, and K. N. Trueblood [ClOJ- in (NH 4 )C10 a E. Frasson, R. Bardi, and S. Bezzi Copper dimethylglyoxime, C 8 H 14 CuN 4 4
F.
J. Trotter 12

12 12 12 12

21

X/10
X/ll

744

850
867
201

X/12

X/O-l

......

12
12

X/O-2 X/O-3

232

9 10-Dinitroanthracene, C 14 J. Trotter 9-Nitroanthracene, C 14 10


:

H 8N
2

12
12

237
297

H NO

X/O-4
X/O-5 X/O-6 X/O-7

W. Teare Orthorhombic hexatriacontane, C 3e H, 4 (Withdrawn) B. M. Oughton and P. M. Harrison L-Cystine, C,H 12 N 2 S 2 4


P.

12

396 746
130

E. L. Eichhorn /ranj-4,4-Azopyridine JV-oxide,

12

C 10H 8N4O 2
12 12

X/O-8
X/O-9
X/O-10
X/O-ll

B.R. Penfold and J. C.B.White


Benzamide, C,N,NO Md. Asgar Ali
14-Benzobisanthrene, C 30 14 J. Trotter 1 12-Benzoperylene, C a2 12 J. Trotter 9 : 10-Dichloroanthracene, C 14 8 C1 2 E. Frasson, C. Garbuglio, and S. Bezzi />-Dichlorobenzene (monoclinic), C t 4 Cl 2 G.J. Bullen Cobalt(n) bisacetylacetone dihydrate, C 10 18 CoO 8 D. J. Sutor and F. R. Harper 5 10-Dihydro-5 10-dimethylarsanthren dibromide, C 14 5 10-Dihydro-5 : 10-dimethylarsanthren di-iodide, C 14
1
: :

445 889
54
126

12
12

X/O-12

......
H
H As Br H As I
14
2

12

X/O-13

12 12
2;

703

X/O-14

585

14

X/O-15 X/O-l 6

(Withdrawn) E. L. Eichhorn and C. H. MacGillavry


/?-Ionylidenecrotonic acid,

12

872

CuH24

1959
59/AC

contd.

References
Vol.

R
12
12

27s
Page

X/O-17

Acta Crystallographica contd. G. W. R. Bartindalc, M. M. Crowder, and K. A. Morley


5-Methoxy-2-nitrosophenol (red form), B. Morosin and E. C. Lingafelter

111

C,H,NO,
611

X/O-18 X/O-19
X/O-20
X/O-21

Tetramethylammonium tetrachlorozincate, G. A. Jeffrey and R. Shiono


4-Methyl-l
B.
:

C 8H24 Cl4NaZn
12

447
754

2-dithia-4-cyC/opentene-3-thione,

C4H4S,
12 12

Craven and G. A. Jeffrey


or-DL-11
:

12-Methyleneoctadecanoic acid,

C 19H, e O a
24
12
12 12

M.

B. Crute

X/O-22

X/O-23 X/O-24
X/O-25 X/O-26 X/O-27 X/O-28

Nickel(n) artioporphyrin, C S2 J. Trotter Nitrobenzene, C 6 8 2 J. Trotter Nitromesitylene, C 8 u 2

,N4 Ni
884
605
818

H N0

M. van Meersche and G. Germain


franj-Nitrosomethane dimer, C 2 A. Rosenzweig and D. T. Cromer

HN
6

[Au(CN),]- in potassium gold dicyanide, KAu(CN) 2 J. H. Bryden Dipotassium salt of methylenebisnitrosohydroxylamine, (Withdrawn) J. D. McCullough, G. Y. Chao, and D. E. Zuccaro Iodine-1 : 4-diselenan complex, C 4 H 8 I 4 Se 2 ; Iodine- 1 4-dithian complex, C 4 H 8 I 4 S 2
:

....... .......
2

12
12

709
581

....

CH K N
2 2

12

815

X/O-29 X/O-30
X/O-31 X/O-32

S.CNyburg and J.
1
:

Hilton

X/O-33 X/O-34

X/O-35 X/O-36
X/O-37

adduct of cyc/ooctatetraene dimer, W. H. Zachariasen and H. A. Plattinger [C 6 H 8 8 U]~ in sodium uranyl acetate (Withdrawn) M. Nardelli and G. Fava Dichlorobisthiourealead(n) C 2 8 Cl 2 PbS 2 (Withdrawn) M. van Meersche and A. Leonard Trimethylphosphine sulphide, C S 16 PS; Trimethylphosphine selenide, C 6 16 PSe E. Frasson, C. Panattoni, and R. Zannetti Platinum dimethylglyoxime, C 8 14 N 4 4 Pt R. Degeilh and R. E. Marsh
1

Silver nitrate

......
C16H 18AgNO s

12 12

116

526

12

727

H H

....... ......

12

1053

12 12 12

1027

1007

Diketopiperazine, J. Trotter

C4HN 2
C 16H10 O

922 911

9-Anthraldehyde,

X/O-38 X/O-39

H. RabaudandJ. Clastre
9-Cyanoanthracene, Ci 6 9 J. M. Stewart and E. C. Lingafelter
Bis-salicylaldiminatonickel(n) ,

HN

12 12
12 12 12 12

X/O^0
X/O-^l

C 14H 12N2NiO a

842
28
187

X/O-42 X/O-43

G. L. Hardgrove and D. H. Templeton Ruthenocene, C 10 10 Ru R. C. L. M. Slater [I,] ion in tetraphenylarsonium tri-iodide, C 24 20 AsI s J. D. Lee and S. C. Wallwork Quinol-acetone 1 1 molecular compound, C 9 12 O s A. Tulinsky, C. R. Worthington, and E. Pignataro

X/O-44
X/O-45
59/ACS/
E/l

I.

Basic beryllium acetate, C 12 H, 8 B 4 Lindqvist and G. Nahringbauer


1
:

18

2 Addition

compound of SeOCl 2 and

.......
pyridine,

....
.

210
623

12 12

638
1052

C10H 10 Cl 2N2OSe

D.

W. J.

Cruickshank

Allokainic acid,

C 10 H16NO4
M.
Tnefteberg
. .

Acta Chemica Scandinavica A. Almenningen, O. Bastiansen, and


Allene,

13

1699

C,H4

28s

References
Acta Chemica Scandinavica contd. H. Sorum [C 7 H 16 NO,] + in acetylcholine bromide X/O-2 O. Hassel and K. O. Stromme Acetone-bromine 1 1 compound, C a H 6 Br 2 X/O-3 E. Alver and S. Furberg

1959
Vol.

contd.

59/ACS/

Page

X/O-l

13
13 13

345

275

910

Cvtidylic acid,

C,H14NaO,P
13

X/O-4 X/O-5

(Withdrawn) K. O. Stromme
1

268

1-Trimethylamine iodine addition compound, C,H,I 8 N 59/BCSJ/ Bulletin of the Chemical Society of Japan E/l M. Iwasaki

1:1:
E/2

2-Trichloro-l

...........
:

32
32
32

194

2-trifluoroethane,

C 2 C1,F,

K. Kuchitsu
n-Butane,

C 4H 10

748
1266 1270

E/3

T. Ukaji
Acrylic acid,

Ca H4O a

and

acrylic acid dimer,

C,H 8

E/4

T. Ukaji
a-Methylacrylic acid, dimer, C 8 12 4 T. Ukaji

32

C4H,02 and
,

a-methylacrylic acid

E/5

Methyl
E/6

acrylate,

C 4H 6
:

32
2

1275

and methyl a-methacrylate,

C 6H 8 O a
32

M.
1

Iwasaki
:

205

X/O-l

2 2-tetrafluoroethane, C 2 C1 2 F 4 ; 1 :2 2-tetrachloroethane, C 2 C1 4 F 2 1 :2-difluoro-l S. Ooi, Y. Komiyama, Y. Saito and H. Kuroya frans-Dibrornobisethylenediaminecobalt(in) bromide hydrobromide

2-Dichloro-l

32

263

X/O-2

dihydrate, C 4 H,,Br a CoN4 C. Tamura, Y. Sasada, and I. Nitta 2-Chloro-l-aza-azulene, C,H,G1N

32 32
32 32 32

458
165
171

X/O-3

X/O-A
X/O-5 X/O-6
59/DA/
E/l

Y. Sasada l-Oxa-azulan-2-one, C,H 6 a Y. Sasada l-Oxa-azulan-2-one, C,H 6 a A. Shimada Phenylarsonic acid, C 6 H,AsO a A. Shimada

O O

309
325

i-Erythritol,

C 4H10 O4
methyl azide,

Dissertation Abstracts

C. N. R.

Rao
;

19

968
3130

E/2

Carbon suboxide, C,0 2 L. H. Kaplan

CHaNa
19

tram-\ : 2-Dichloroethylene, C 2 2 C1 2 ; 1 : 1-dichloroethylene, C 2 2 C1 2 ; vinyl chloride,

C 2H,C1
81

59/JACS/
E/l

Journal of the American Chemical Society

R. L. Livingston and C. N. R. Rao

285
3491

E/2

Carbon suboxide, C 3 2 R. A. Bonham and L. S. Bartell


n-Butane, C 4 10 R. L. Livingston and C. N. R.
fcri.-Butyl

81 81

E/3

Rao

3584
4765 4157
5287
811

cyanide (pivalonitrile),
S. Bartell,

C 6H 9N
81

E/4
E/5 E/6

R. A. Bonham, L.

and D. A. Kohl

n-Pentane, n-hexane, n-heptane M. D. Danford and R. L. Livingston 1-Dichloroethane 1


:

81
81

R. A. Crawford,
S.

F. B. Dudley, and K. Hedberg Pentafluorosulphur hypofluorite

X/l

M. Ohlberg
[BH 8 N 2 ]+
(NH,) 2 BH 2 C1

81
81

X/2

Antimony pentachloride, SbCl 6 C. E. Nordman and C. R. Peters


in

3551

1959contd.
59/JACS/

References
Vo1 -

R
81

29s
Pa8 e
18

X/O-l

Journal of the American Chemical Society contd. W. G. Sly Diphenylacetylenedicobalt hexacarbonyl, C ao X/O-2 H. A. WeakliemandJ. L. Hoard
[C,

H10Co O,
a

81

549

la

CoNa O 8 ]~

in

ammonium

ethylenediaminetetra-acetato81

cobaltate(m)

X/O-3

G. S.Smith and J. L. Hoard Dihydrogen ethylenediaminetetra-acetatoaquonickel (n)

556

C 10H l6N aNiO,


X/O-i X/O-5
X/O-6
X/O-7
59/JCP/
E/l

(Withdrawn) D. E. Williams, G. Wohlauer, and R. E. Rundle


Nickel dimethylglyoxime, C 8 14 4 Ni0 4 ; Palladium dimethylgloxime, C,H 14 4 4 Pd P. Corradini and G. Allegra Di(dichlorocyc/opentadienyl) titanium oxide, [TiCl a (C,Hj)] a P. Corradini and G. Allegra

81

755

H N

81

5510
2271

O
81

Benzenechromium

tricarbonyl,

CH,CrO a
30
151

Journal of Chemical Physics

E/2

E/3

K. Kimura and M. Kubo Methanol, CH 4 0; dimethyl ether, R. L. Livingston and C. N. R. Rao SnCl 4 L. S. Bartell and R. C. Hirst
Phosphine,

C,H,0
30
31
31
31

339

449
400
477

PH,

E/4
E/5
1/1

L. S. Bartell and R. S. Ethylene, C a 4

Bonham

Y. Sasaki, K. Kimura, and M. Kubo Triphenylamine, C 18 U N A. Yamaguchi, I. Ichishima, T. Shimanouchi, and Hydrazine, N S 4

.......
S-I.

Mizushima

31 31

843
1062

1/2

H. C.

Allen, jun.,

and E. K.

Plyler

Ethane,
1/3

C aH,
31
F. Eggers, jun.,

A. H. Guenther

1095

M/l

Carbon disulphide, CS a P. H. Kasai, R. J. Myers, D.


cj><r/oPropene,

and K. B. Wiberg

30 30 30 30 30

512
777
1025 1096
1101

C 3H 4

M/2

C. C. Costain and B. P. Stoicheff Vinyl cyanide, C 3 3

HN

M/3

H. H. Morgan and J. H. Goldstein


Vinyl fluoride, C a 3 F P. H. Kasai and R. J. Myers Dimethyl ether, C a H,0

M/4
M/5

V. V.

W.

Laurie
l-Trifluorobdt-2-yne,

1:1:

C 4H3F,
30
1210 1328

M/6
M/7

W.

Laurie

Methylgermane,

CH

Ge
and T. L. Weatherly
30 30

L. Clayton, Q_. Williams, Nitryl chloride, NC10 a

M/8

R. F. Curl, jun

1529

M/9
M/10
M/ll

Methyl formate, C 2 4 O a C. C. Costain and J. R. Morton Propynal (propiolic aldehyde),


L. Pierce

31

389
547
561

C 3H a O
31

Dimethylsilane,

C aH 8 Si
31

D. R. Lide, jun., R. W. Taft, jun., and P. Love Trimethylamine-trimethylborine addition compound,


P. Favero, A.

C aHi BN
8

M/12 M/13

M.

Mirri,

and J. G. Baker
and A. Engelbrecht

31

566 633

Formyl

fluoride,

CHFO
ReFO a

J. F. Lotspeich, A. Javan, Per-rhenyl fluoride,

.....

31

30s

References
Journal of Chemical Physics contd. L. Pierce and L. C. Krisher Acetyl fluoride, C t H,FO M/15 L. C. Krisher and E. B. Wilson, jun Acetyl cyanide, C 8 H a M/16 V.W. Laurie and D. R. Lide, jun l-Chlorobut-2-yne, C 4 6 C1 M/17 D. R. Lide, jun., and D. E. Mann

1959contd.
VoU
31 31
Page

59/JCP/

M/14

875
882

NO H

31
31
31

939
1129
1562

Tetrafluorohydrazine,

N 2 F4
31 31

M/18
N/1

J. D.

Swalen and C. C. Costain

Acetone,

C8H0

M.

N/2

Atoji and D. E. Williams Lanthanum hydroxide, LaDjO, M. Atoji and R.C. Medrud

Q/l OJ2
R/l

[C 2 ] 2 - in CaC 2 and M. Karplus

UC

........

329
332
15

30 30 30
31

CH, W. McGrath B 6 O 10 ,2H,O H. Stammreich, O. Sala. and Y. Tavares Iron pentacarbonyl, Fe(CO) s
A. A. SilvidiandJ.

OH

in

KH

.....

1028

856
601

X/l

X/2

M. Atoji and W. N. Lipscomb B 8 C1 8 R. A. Jacobson and W. N. Lipscomb


BgClg

31
31

605
332

Atoji and R. C. Medrud Calcium dicarbide, CaC a uranium dicarbide, UC 2 59/JCS/ Journal of the Chemical Society Q/l E. O. Bishop, J. L. Down, P. R. Emtage, R. E. Richards, and
;

X/O-l

M.

QJ2

X/O-l

G. Wilkinson Iron carbonyl hydride, C 4 2 Fe0 4 R. E. Richards and R. W. Yorke Sulphoperamidic acid, SH a 4 A. L. Porte and J. M. Robertson

..........
H
N0
C 5H 8 0,

2484
2821

817

X/O-2

Tiglic acid (2-methyl-(ranj-bul-2-enoic acid), A. L. Porte and J. M. Robertson

Angelic acid (2-methyWis-but-2-enoic acid),

HO
8

825

X/O-3^- (Withdrawn) X/O-5 H. M. M. Shearer


a-1 :4-Dithian
1

:4-dioxide,

C4H4
:

S2

X/O-6

J.

M. Robertson and J. Trotter Dinaphtho(7' l'-l 13) (1" 7"-6 :8)-peropyrene


:

1394

2614

(a-modification),

C 38H 18

X/O-7

M. G. Rossman
10-Diperinaphthyleneanthracene, C 84 18 W. N. Lipscomb, J. M. Robertson, and M. G. Rossmann 2:3-8:9 Dibenzoperylene, C 28 l8
1
:

9-5

X/O-8 X/O-9
59/OS/

2607
2601

P.J. Wheatley [C ll 21 2 S 2 ] + in 3-3'-diethylthiacarbocyanine bromide Other Sources E/l P. A. Akishin, V. P. Spiridonov, and A. N. Khodchenkov Zhur. Mercuric bromide, HgBrs ; mercuric chloride, HgCl,; mercuric iodide, Hgl 2 K. Kimura and M. Kubo E/2

H N

3245 4096

fiz.

Khim.

33

20

Nature

183

533 353

E/3

Dimethyl ether, C a H,0 P. A. Akishin, L. V. Vilkov, and B. Ya. Rosolovsky


Chlorine heptoxide (perchloric anhydride), C1,0 7 ;
Perchloric acid,

Krystallografiya

C1H04
.

E/4

P. A. Akishin,

N. G. Rambidi, and E. Z. Zasorin

Krystallografiya

360

Phosphoric oxide,

P4 O 10

1959
59/OS/

contd.

References
VoL

31s
Page

Other Sourcescontd.
E/5

E/6
Es/1
1/1

Vesnin Doklady Akad. Nauk S.S.S.R. Trifluorochloroethylene, C a ClF; vinyl chloride, C a H a Cl Krystallografiya P. A. Akishin, V. A. Naumov, and V. M. Tatevskii Ga 8 Br Ga a Cl, GaF Gal YBr YC1 YF YI,
P. A. Akishin, L.
I.

V. Vilkov, and U.

126

310
194

4
14 14

S.

Kuwabara

[NH 4 ]+

in

NH C1
4

J. Phys. Soc.

Japan

1205
31

E. Hulthen, N. Johansson, Iodine chloride, IC1 E. D. Palik

and U.

Pilsater

Arkiv Fys.
J. Mol. Spectroscopy

1/2

3
73
3
15

259
5

Hydrogen
1/3

selenide,

H Se
a

C.-P. Courtoy Carbon dioxide,


S. P. S.

Ann. Soc.

Sci.

Brux.

C02
J.

1/4

1/5

Porto Difluoromethane, R. G. Snyder


J.

Mol. Spectroscopy
Spectrochim. Acta

248
807
1182

CH F,
a

M/l

Dibenzenechromium, C ta la Cr K. Tyler, A. P. Cox, and J. Sheridan Benzenechromium tricarbonyl, C,HCrO a


9>c/oPentadienylmanganese(i) tricarbonyl,
cyc/oPentadienylthallium(i),

Nature
;

183

C 6HST1

C sHtMnO a

M/2

J.

M/3

M/4
M/5

K. Tyler, L. F. Thomas, and J. Sheridan Cyanamide, CH aN a D. J. Meschi and R. J. Myers Disulphur monoxide, S a O L. Pierce and J. M. O'Reilly
2-Fluoropropene,
L. Pierce

Proc.

Chem.

Soc.

3 3 3

155

J.

Mol. Spectroscopy

405 536
575

C 8H S F

M/6
M/7 M/8
R/l

Nitrous oxide, a D. R. Lide, jun Trimethylarsine, C s H,As

NO

Spectrochim. Acta

15

473
542

A. P. Cox, L. F. Thomas, and Keten, C 2 a T. Kasuya and T. Oka

HO

J.

Sheridan
J. Phys. Soc.

15

Japan

14

980

Ethyl iodide,
B. P. Stoicheff

C aH 6I
.

" Advances in Spectroscopy," Interscience Publishers, N.Y.

124

Carbon suboxide, C,0 2


R/2
B. P. Stoicheff

" Advances in Spectroscopy," Interscience Publishers, N.Y.

14

142

Methane,

CH4
148
:

R/3

B. P. Stoicheff

" Advances in Spectroscopy," Interscience Publishers, N.Y.


franj-Buta-1

3-diene,

C 4H 6

fcwu-But-2-cne,

C 4H 8
Spectrochim. Acta

R/4

L. A.

Woodward, J. R.

Hall, R.

N. Dixon, and N. Sheppard


249
703
321

Trimethylborine,

C,H,B
. . .

R/5

J.

R/6

M. Dowling and B. P. Stoicheff C aH, D. C. McKean, R. Taylor, and L. A. Woodward


Ethylene,
Disilyl ether, Si a

Canad. J. Phys.
Proc.

37

Chem.

Soc.

92

H,0
3246
210
551

R+I/l

R+I/2
UV/1

H. P. Fritz, W. Liittke, H. Stammreich, and R. Forneris Chem. Ber. Dibenzenechromium, C ia H la Cr and [C ia H la Cr] + in Cr(C 6 H,) 8 I Z. anorg. Chem. H. Kriegsmann and H. Clauss
Hexamethykjirfotrisilthiane,

C e H18 S 3 Si,

...
.

300
14
3

H. Neuhaus

Arkiv Fys.

GaH
UV/2
C. N.

McKinney and K. K. Innes

J.

Mol. Spectroscopy

235

A1S

32s

References
Other Sourcescontd. K. Dressier and D. A. Ramsay

1959contd.
Vol.

59/OS/

Page

UV/3

NH
UV/4 UV/5
UV/6 UV/7

U. Uhler and L. Akerlind

YO

....
Proc.

Phil Trans

A251
46
183

553

Naturwiss

488
1801

G. Herzberg and J. Shoosmith Methylene radical, CH, R. F. Barrow, E. Morgan, and C. V. Wright
Silver chloride,

Nature

Chem.

Soc.

303

AgCl;

silver iodide,

Agl
1

D. A. Ramsay " Advances in Spectroscopy," Interscience Publishers. N.Y.

CHO; [C0 2 ]+; Gs


2

UV/8 UV/9
UV/10
X/l

K. Dressier and D. A. Ramsay

NH
PO

Phil Trans

A251
37 37

553
136

N.L. Singh
B.

Canad.
.

J. Phys.

Kleman and V. Uhler

CrH
G. Sarazin

...
Compt. rend.
Z. anorg.

537

[Ta0 4 ] 3_
X/2 X/3

248 299

815
328

in

aluminium orthotantalate

G. Bergerhoff
Silver sulphide nitrate, [Ag,S]

Chem.

[NO,]
[personal communication quoted by
.

T. Watanabe and Y.
S.

Yamada

Kuwabara, J.

[NH4 ]+
X/4
X/5
F. S.

NH C1 Lee and G B. Carpenter


in
4

Phys. Soc. Japan, 14, 1205 (19591

[C10 4 ]- in HC10 4 ,H 2 E. H. McLaren and L. Helmholtz

.J.

Phys

Chem

63
63

279
1279
30

X/6
X/7

Triamminochromium tetroxide, (NH,),Cr0 4 N. A. Parpiev and M. A. Porai-Koshits Krystallografiya [Ru(NO)(OH)Cl 4 ] 2_ in ammonium tetrachlorohydroxynitrosoruthenate H. Jagodzinski Z. Krist Aul
.
.

...

4
12
11

...

X/8 X/9
X/10
X/ll

C. Aravindakshan H. Strunz and M. Giglio


B. Brehler

.......
M.
L.

80
241

Naturwiss

46 46

489
69

[GefOH),]*- in Fe[Ge(OH) 6]
[ZnCl 4 ]*- in
F.

Na2 ZnCl4 ,3H2


Goodgame
J. Inorg. Nucl.

M.

Brewer, G. Garton, and D.


trifluoride,

Gallium

GaF,

X/12

X/O-l

X/O-2

Acta Chim. Sinica Benzaldimonium stannichloride, C 14 H,,ClN 2 Sn H. C. Freeman, J. E. W. L. Smith, and J. C. Taylor Nature
. .

Pompa and A. Ripamonti Trimeric phosphonitrilic chloride, (PCl 2 N)j, C. Kung-Du, L. Chao-Fa, and T. You-Chi
F.

....
6

Chem.
sci.

9
29 25
184

56
1516
72

Ricerca

Bisbiuret cuprate(n) chloride,

X/O-3 X/O-A X/O-5

[C 4 H 8 CuN,0 4 ] (Withdrawn) E. Fischmann

2_

C4H10 Cl 2 CuN O4

707

in potassium bisbiuretcuprate(n) tetrahydrate

X/O-6

Thesis Univ. of Leiden 2-Chloro-2-methyl--benzoquinone 1-oxime (a-form), C,H,C1N0 2 M. Nardelli and G. Fava Proc. Chem. Soc. Mono(thiourea)Iead(n) acetate, C 6 10 2 4 PbS O. Hassel and B. F. Pedersen Dimethylpiperazinepalladous chloride, C 6 10 Cl 2 2 Pd

.... H
... H
.

NO


112 112

194

394

X/O-7-ll (Withdrawn X/O-12 D. E. Zuccaro and J. D. McCullough

X/O-13

[C a H,S] + in trimethylsulphonium iodide D. W. J. Cruickshank, G. A. Jeffrey, and S. C. Nyburg


Tetrafluoro-1
:

Z. Krist.

401

2-diphenylethane,

C 14 H10 F4

385

19591960
59/OS/

References
Vol.
.

R
Z. Krist.

33s
Page

X/O-14

Other Sources contd. D. R. Fitzwater and R. E. Rundle [C a H 6 4 S]~ in rare-earth ethyl sulphates X/O-15 E. Frasson, C. Panattoni, and L. Sacconi
Bis-(J\''-raethylsalicylaldimine)nickel(n),

112

363
1908

C 16H 18NaNiOj

J. Phys.

Chem.
,

63
63

X/O-16
X/O-17

F. S.

cjWoOctatetraenesilver nitrate,

Mathews and W. N. Lipscomb [CjHjAIjNOj

845
730 375

M. A.

X/O-18

Porai-Koshits Zhur. neorg. Khim. Triamminodithiocyanatonickel, C 2 9 8 NiS a Z. Krist. K. A. Becker, G. Grosse, and K. L. Plieth fC 4 19 Cl a CoN 4] + in <ranj-dichlorobisethylenediaminecobalt(in)

4
112

HN

chloride

X/O-19

X/O-20
X/O-21

C. B. Knobler, Y. Okaya, and R. Pepinsky Tristhioureacopper(i) chloride, C 3 la ClCuN 6 S, S. Hirokawa, Y. Okaya, F. M. Lovell, and R. Pepinsky [C 22 a4 ClN a 8 ] + in aureomycin hydrochloride
.

111

385

112

439
103 771

59/PR/

Tetrahedron S. Yanai and W. N. Lipscomb [C 8 H 18 NO] + in ^-conhydrine hydrochloride X/O-22 Y. Takaki, Y. Sasada and I. Nitta J. Phys. Soc. Japan 2-Aminoazulene, C 10 H 6 N Thesis No. UCRL, Univ. of California X/O-23 R. P. Dodge Vanadyl bisacetylacetonate, CmH^OjV Chimia X/O-24 H. Jaggi and W. Nowacki Lactone of j9-methyl(ai-aj3)muconic acid, C 7 8 4 Physical Review X/O-l S. Hoshino, Y. Okaya, and R. Pepinsky

H.

6
14

13

8225
109

59/PRS/
1/1

[C 2 HNO a ] + in glycine-diglycinium sulphate Proceedings of the Royal Society D. R. Eaton and H. W. Thompson
Allene,

......
M.
Robertson,

115

323

A250 A250

39
301

CSH4
M. Powell

X/O-l

A. Bekoe and H.
i-Erythritol,
J. S. Broadley,

C 4H 10 O 4
D.

X/O-2

W. J.
4

Cruickshank, J. D. Morrison, J.
6

and H. M. M. Shearer
^-Succinic acid,

H O4

X/O-3

59/TFS/
1/1

D. Crowfoot-Hodgkin, J. Pickworth, J. H. Robertson, R. J. Prosen, R. A. Sparks, and K. N. Trueblood Vitamin B la C 6s H 88 CoN 14 O u P; Vitamin B 12 hexacarboxylic acid degradation product, C 48 68 ClCoN 8 Transactions of the Faraday Society E. A. V. Ebsworth, R. Taylor, and L. A. Woodward
,

......... .......
....
H
18

A251

441

A251

306

55 55
55

211 1473 1070

Disilyl sulphide, Si a

6 S;

disilyl selenide, Si a HSe

M/l
Q./1

D. R. Jenkins and T.
1
:

M. Sugden

1-Difluorovinyl chloride,

C 2HC1F2

E. O. Bishop

[C 3

HO
2

e]

a~

and R. E. Richards in sodium mesoxalate monohydrate

60/AC/

1960 Acta Crystallographica X/O-l I. D. Brown and J. D. Dunitz Cuprous chloride-azomethane complex, X/O-2 L. Cavalca, M. Nardelli, and G. Fava

13

28
125 149 201

(CHs ClCuN) a
13

X/O-3

X/O-4
X/O-5

Bisethylenethioureacadmium thiocyanate, C 8 12 CdN 8 S 4 P. R. H. Alderman, P. G. Owston, and J. M. Rowe iranj-Dichlorodimethylaminoethyleneplatinum(n), C 4 10 Cl aNPt V. Amirthalingham, V. M. Padmanabhan, and J. Shankar Beryllium bisacetylacetonate, C, 14 BeO 4 P. G. Owston, J. M. Partridge, and J. M. Rowe Bistriethylphosphinehydrobromoplatinum(n), C 12 8l BrP 2 Pt

13 13 13

246

R34s
60/AC/

References
X/O-6
Acta Crystallographicacontd. P. G. Owston and J. M. Rowe

19601961
Vol.

ftp
253

13

X/O-7

C. Rerat

. .

vn . A/LJ-8
,

[C6 H i2N]+
C. Rerat
.

in piperidine hydrochloride

13 13

72

t^HioNO]+ in trimethylamine oxide' hydrochloride t Journal of Chemical Physics 1/1 W. R. Thorson and I. Nakagawa (SiH,),0 1/2 SOn R C Lord and D W. J ' Robinson ' (SiH,),0 60/JCS/ Journal of the Chemical Society X/l A. Wilson and D. F. Carroll Trimeric phosphonitrilic chloride, (PC1.N), X/O-l R. Hulme, G. J. Leigh, and I. R. Beattie dine tetrach,oro ermanium(iv), S C10H"10 Cl4GeN, X/O-2
60/JCP/
"

63

33
33

994
1004

^?"

M!T"Truter

X/O-3

Thioacetamide, C 2 6 NS P.J. Wheatley 1 : 2-Dimethyl-l 2-diphenyldiphosphine


:

H ....

43 43
113

2548
366 997 523

disulphide (meso-toTm),

60/OS/

Other Sources

M/l

J.

Sheridan and A. C. Turner


Silyl

.
'

cyanide,

X/O-l

CH NSi
3
:

. m , proc Fr <=- rh <*n. Soc

21

X/O-2

J. C. Speakman .' <* n-u o :3 j -o o , - Dlh ydro 2 j3-methylene-l


.

p._ i communication Personal

T J

X/O-3 X/O-4
fiO/PR<?/ bU^KS/

P Proceedings
,.

T Hahn [C2H " N


-

R. F. Bryan and J. D. Dunitz [C 9 2l) N]+ in o-riononylamine

"^/^ 9>c/oDodecane, C U H M
H

J nd

n^- M

Shearer

4 naphthaquinone, C U u H 8 Oa Helv Chim.Acta

"

hydrobromide

"

ol

the Royal Society


'

+
8
'

S'ycWuni ion

z
in diglycine hydrochloride'

^^

],

X/O-l
KIO--) X/O-2

A. G. Swallow and M. R. Truter cth y'- 4: 5' dioxanon y , P ,atinum ( I v)dimcr, A C. Hazell and A. M. R. Truter .

CMH^<^ 4 ,6 4 Pt,

A254
A254 A258

X/O-3

^'^rimethylP

latini ) acetoaceta te.

Cx8H,,b,Pt,'

3:4-5: 6-Dibenzacridine,

Cai HuN

61/OS/

X/O-l

Other Sources A. Bekoe and

X/O-2

E/l

Bardi, C. Garbuglio, and S. Bezzi Personal communication ii. 2,5-Dimethylthiothiophthen, C 7 8 S, O. Bastiansen, V. C. Ewing, and M. Trstteberg
o c
t->*,
,
.

M. Mammi, R.

J. Rollett i-Erythritol, 4

C H 10O4

Personal communication

Disilyl ether,

(SiH 3 ) a O

PCrS naI communicati n

C Is
CLASSIFIED
(to

NAME INDEX
i.e.,

Main Volume and Supplement)


of organic

This

an index of compounds appearing in Section B of the Main Table, It is designed to serve two purposes: (carbon-containing) compounds. compounds by name; individual to reference give to 1,
is

2,

to collect in

one entry references to all compounds of a particular class, e.g., These entries represent about one-quarter of amino-acids, macrocycles.
the index.

name, Individual compounds are usually entered under the molecular root of their This radicals. denoting removing all prefixes i.e., that part of the name obtained by large of a appearance the brings together compounds that are basically related, avoids number of entries under the name of an unimportant radical, and does not require knowledge of the systems used to determine the order of citation of prefixes denoting
1.

radicals.

Bromo-, chloro-,
as their entries

and iodo-compounds are not normally listed would appear together in this Index and in the Main Table.
fluoro-,

separately,

They

are

of a series appears referred to as halogeno-compounds, unless only one individual member grouped under are etc., cyanides, Similarly, metallic carbonyls, in the Main Table.
collective entries.

Thus, cyanoacetylene

is

indexed as Acetylene, cyano-, and dibromodichloromethane as


suffix

Methane, tetrahalogeno-. Page references carrying the 2.

s refer to this Supplement.

Acetonitrile,

257 Acedianthrone, 168s Acenaphthalene, 81s 132, Acetaldehyde,


1-trifluoro-,

M M M M M 74s 1:1: Acetaldehyde-ammonia, M 89s Acetamide, M 134 a-chloro-, M 129, M 79s JV-methyl-, M 152 Acetanilide, M 216 Acetic acid, M 132, M 82s amino-, M 135 M 131 metal M 122 potassium phenyl-, M216 trichloro-, dimer, M 103s M 122 dimer, M 159 M 235 Acetic acid, complex dimer, M 132 M 174, M 177, M 219 metal M 151 methyl Acetone, M 150, M 99s addition compound, M 98s Acetone-bromine, Acetone-quinol complex, M 152s
salts,

nitro-,

salt,

trifluoro-, trifluoro-,

salts,

salts,

ester,

M 128, M 77s M 72s M 73s Acetothiolic acid, M 132 Acetoxime, M 152 Acetyl chloride, chloro-, M 213 halides, M 126, M 127, M 128 Acetyl cyanide, M 95s Acetyl fluoride, M 76s Acetylene, M 122, M 74s cyano-, M 144, M 93s dihalogeno-, M 118, M 141 dimethyl-, M 165, M 109s diphenyl-, M 239 methyl-, M 147, M 96s methylcyano-, M 161 methylhalogeno-, M 145, M 146 methylvinyl-, M 181 monohalogeno-, M 121 perfluorodimethyl-, M 158 perfluoromethyl-, M 144 1:1: 1-trifluorodimethyl-, M 103s M 161 Acetylenedicarboxylic acid dihydrate, M 160 Acraldehyde, M 147, M 96s M 174s Acridine (form
trichloro-,
trifluoro-,

vinyl-,

III),

C 2s

Classified

Name Index
M199, M201, M216, M217, M222, M224, M 226 M 228, M231, M244,
140s,

M M M Acrylonitrile, M 146, M 95s Acryloyl chloride, M 94s Adamantane, M 225


Acrylic acid,
3
:

96s dimer, 130s Acrylic acid, a-methyl-, Mills dimer, 147s Acrylic acid, methyl ester, Mills

Adenine hydrochloride hemihydrate,


5'-cyc/oAdenosine iodide,
2'
:

M 181

3'-opropylidene-.

M237
Adipic acid,
ion,

M 202s M M 134, M 138, M 153, M 154, M 66s, M M 83s, M 84s, M 97s, M 98s, M 117s, M 124s Aldehydes, M 109, M 112, M 122, M 125, M 132, M 145, M147, M 166, M 62s, M81s, M 94s, M 96s, M 100s, M 102s, M 134s, M 183s Aldehyde derivatives, M 212, M 219, M 137s, M 138s, M179s Alkaloids, M248, M250, M 253, M 149s, M 163s, M M 190s gv/oAlkane derivatives, M 147M 149, M 158, M 168, M 178, M 180, M 182, M 183, M 185, M 188, M 195, M 197, M 198, M 200 M 207, M 214 M 216, M218, M219, M256, M 96s M 98s, M 101s, M 109s, M M M 145s, M 171s, M M M 192s Allene, M 146, M 95s methyl-, M 109s Allokainic acid, M 161s AUyl halides, M 148, M 149 Aluminium, trimethyl-, M 208 Aluminium halide, dimethyl-, M 175 Amides, M M 129, M 131, M 134, M 152, M 161, M 162, M 168, M 170, M 180, M 185, M199, M216, M242, M 64s, M 65s, M79s, M81s, M85s, Mills, M 113s, M M 141s, M 145s, M 165s, M 170s, M 171s, M 198s Amines, primary, Mill, M114, M115, M 135, M 140, M 141, M 150, M 152, M 153, M 160, M 164, M 170, M 173, M 181, M 184, M 185, M 186, M 200, M 207, M208, M221, M222, M 226, M 228, M232, M242, M 67s, M 68s, M85s, M 90s, M 107s, M 129s, M 132s, M 153s, M 156, M 182s quaternary, M 115, M 141, M 185, M201, M 208, M214, M225, M 226, M 236, M 253, M M 140s, M 149s, M 153s, M 159s, M172s secondary, M 134, M 136, M 137, M 140, M 144, M 146, M 150, M 152, M 153, M 160, M 161, M 165, M 168, M 170, M 174, M 179M 181, M 184, M 185, M 196,
Aetioporphyrin-(n), nickel-, DL-Alanine, 152 Alcohols, M114, M128,
77s,

M 201

M 203

186s,

13s,

130s,

187s,

191s,

12,

M 123s 10-dihydro-5 10-dimethyl-, M 180s Arsanthren di-iodide, 5 10-dihydro-5 10-dimethyl-, M 180s Arsenic hetrrocycles, M 180s Arsenomethane (polymer), M 110, M 124s Arsine, 2-chlorovinyldichloro-, M 123 dimethylhalogeno-, M 135 perfluorotrimethyl-, M 143 trimethyl-, M 154, M 100s
j8-Arabinose,

M 246, M 255, M M 171s M 144, M 154, M 156, M 157, M 173, M221, M243, M 248, M 250, M93s, M M M M M 159s, M 189s, M 198s Amino-acids, M 131, M 135, M 152, M 153, M 168, M170, M173, M 183M 186, M 204, M207, M213, M 226M 228, M 84s, M 87s, M M M M M M M M 176s Amino-alcohol, M 225 Ammonium hydrogen disalicylate hydrate, M 240 reineckate, M 165 Angelic acid, M 121s Aniline, M 198 j-trinitrobenzene complex, M 232 A-nitro-, M 199, M 129s Anilinium ion, M 201 Annotinine bromohydrin, M 186s Anthracene, M 238, M 178s 9 cyano-, M 182s 9 10-dibromo-, M 177s 5-dichloro-, M 238 9 10-dichloro-, M 177s 9 10-dinitro-, M 177s 9-nitro-, M 178s 9-Anthraldehyde, M 183s Anthraquinone, M 238 5-dichloro-, M 176s
tertiary,

101s,

102s,

135s,

153s,

10s,

14s,

122s,

131s,

133s,

164s,

175s,

/>-iodo-,

/>-iodo-,

Arsanthren dibromide, 5
:

trimethyl-, tetramer of complex with cuprous iodide,

139s,

M236

131s,

M 252 M 204 M Aureomycin hydrochloride, M 198s 1-Aza-azulene, 2-chloro-, M 150s Azobenzene, 4 4'-dibromo-, M 166s Azobenzenes, M 233, M 166s, M 180s Azobis-jV-chloroformamidine, M 80s Azomethane, M 88s transA 4'-Azopyridine JV-oxide, M 155s /i-Azotoluene, M 180s Azulene, 2-amino-, M 156s
Arsonium
iodide, tetraphenyl-,

L-Asparagine, glycyl-, Aspartate ion, 1 10s

Benzaldoxime,
1
:

syn-p-tMoxo-,

M 138s M 173s 2-Benzanthracene, M 188s


an/t-/>-chloro-,

M212,

Classified

Name Index
Benz-2
:

C 3s
3-oxathiazole,

Benzamide, 139s 217 Benzene-ammonia-nickel cyanide complex, 129s Benzene-antimony trichloride complex, 129s Benzene-bromine complex, 187 196, 199 201, Benzene derivatives,

M M M M M M M 210M 214, M216, M217, M222, M224, M225, M 228M 234, M237, M 239M 249, M 252, M 256, M 125s M 127s, M 129sM 131s, M 136s M 140s, M 144s, M 151s, M 152s, M 159s, M 166sM 170s, M 173s, M 178s, M 180sM 183s, M 189s, M 191s, M 205s Benzene, M 196, M 127s /(-bromonitroso-, M 191 dimer, M 229 />-chloroiodoxy-, M 191 dihalogcno-, M 190 M 193, M 125s, M 126s dimethoxy-, M 217 M 193, M 194 halogenotrinitro-, M 189 hexahalogeno-, M 187, M 188 hexamethyl-, M 234, M 170s hexaphenyl-, M 205s ^-iodonitroso-, M 126s monohalogeno-, M 194 M 196, M 127s M 127s tetrahalogeno-, M 188, M 189, M 125s trihalogeno-, M 190 M 190 1:3: 5-triphenyl-, M 252 hexahalide, M 197, M 198 iododichloride, M 195 tetrachloride, M 197 Benzeneseleninic acid, M 200 p-cUoro-, M 126s Benzenesulphonic acid, ion, M 196 metal M 235, M 236 Benzenesulphonyl selenide, M 233 M 234 Benzenethiolsulphonic acid, tellurium Benzidine, dichloro-, M 232 14-Benzobisanthrene, M 202s 10-Benzofluoranthrene, M 188s Benzofurazan, M 193 Benzoic acid, M 212 o-chloro-, M 136s
dinitro-,
nitro-,
,

Beryllium, dimethyl-,
Bicyclic

trinitro-,

salts,

salt,

M 182, M 205, M 225, M 226, M 227, M 248, M 155s, M M 165s, M 184s heterocyclic, M 161, M 181, M 183, M 193, M 194, M215, M218, M220, M221, M244, M 136s, M 142s, M 150s, M 151s, M 154s, M 156s, M 159s 2 2'-Bipyridyl, M 154s 3-dioxa-2-^c/opentyl, M 203 Bis-1 Bisdiphenylene-ethylene, M 254 M 204 Bis-1 Bismuth, triphenyl-, M 247 2 2'-Bithienyl, M 144s Borazole, tri-JV-methyl-, M 157 M 155 Boric acid, trimethyl Borine, trimethyl-, M 154, M 100s addition compound with trimethylamine, M 135s Borine carbonyl, M 10 Boron carbide, M 102 dichloride, phenyl-, M 194 fluoride, dimethyl-, M 136 fluoride, methyl-, M 110, M 62s heterocycles, M 141, M 157, M 177 oxide, methyl-, trimer, M 155 Bromanil, M 187 Bromoform, M 105 Buta-1 3-diene, M 164, M 109s Butadiyne, M 159 n-Butane, M 173, M 115s 2 3-dihalogeno-, M 169 2 3-epoxy-, M 171 1:2:3: 4-tetrabromo-, M 165 2:2:3: 3-tetramethyl-, M 220 M 168 methyl-, M 185 methylene-, M 182 octahalogeno-, M 158, M 159 tetraphenyl-, M 256
compounds,
carbocyclic,

M 193 M 136

M214, M222, M223, M224,

156s,

3-dithia-2-c_)>c%>entyl,

ester,

cycloJSutane,

eycloButa.ne-1

3-dione,

2:2:4:

4-tetramethyl-,

uoButane,

Butatriene,

M211 M212 Benzonitrile, M212


/>-chloro-,

/>-hydroxy-,

M 250s M 196s M M 173s M M M tetrahalogeno-, M 187, M 188, M 210 p-Benzoquinone 1-oxime, 2-chloro-, M 125s 5-chloro-2-methyl- (a-form), M 138s Benzothiazole, 2-mercapto-, M 136s 3-oxaselenazole, M 193 Benz-2
1
:

6-trichloro-,

M211

12-Benzoperylene,

246 4-Benzophenanthrene, Benzophenone, 3 3'-dibromo-, 183s 4 4-dimethoxy-, 192s 3 4-Benzopyrene, 194 ^-Benzoquinone,
3
:
: :

M 174, Ml 15s M 104s But-2-ene, M 168 2 3-dimethyl-, M 205 tou-But-2-ene, M 12s But-2-ene oxide, M 171 cyrioButene, M 109s hexafluoro-, M 159 1-methyl-, M 182
:

M218, M146s

rii-But-2-enoic acid, 2-methyl-,

tranj-But-2-enoic acid, 2-methyl-,

isoButene,

Butenyne,
tert.

M 168 M 161 -Butyl cyanide, M 122s halides, M 172, M 173, M 114s uecyanide, M 122s But-2-yne, M 165, M 109s 1-chloro-, M 107s

M 121s M 121s

C4s
But-2-yne
1
:

Classified
contd.

Name Index
isoCrotyl chloride,

M 104s 4-dichloro-, M 104s hexafluoro-, M 158 1:1: M 103s Butyrate, perfluoro- (dimer), M 143s troButyric acid, a-amino-, M 173
4-dibromo-,
1
:

1-trifluoro-,

silver

C
Cadinol dihydrobromide,
Caffeine,
Calcite,

M 146s Calcium cyanamide, M 116 D-Camphor, a-cyano, M 227 Carbohydrate derivatives, M204, M 222, M 235, M 123s, M 133s, M 141s, M 152s, M 160s Carbon, M 102 Carbon dioxide, M 117, M 69s disulphide, M 118, M 70s monoxide, M monoselenide, M 118 monosulphide, M 117 suboxide, M 158 sulphoselenide, M 18 sulphotelluride, M 118 tetrahalides, M 103 M 105, M 116 Carbonate ion, M 70s Carbonyl halides, M 103, M 105 selenide, M 117 sulphide, M 117, M 69s Carbonyls, M 103, M 104, MHO, M 121, M M 159, M 160, M 178, M 179, M 143, 188, M 221, M 103s, M 119s, M 125s, M 151s, M M 185s, M 192s
Caffeine hydrate,

M 145s

M 184s

M117

1 1

M 253 M 61s woCyanates, M 128, M212, M239 Cyanide ion, M 16 Cyanides, M 102, M 103, M 106, M 116, M 125, M 146, M 161, M 178, M 199, M211, M212, M227, M 69s, M M M 77s, M 92s M 95s, M 97s, M 107s, M 122s, M 182s complex ions, M 178, M 215, M 221, M 71s, M 73s, M78s iroCyanides, M 128, M 77s in complex ions, M 235, M236 Cyanogen, M 142 Cyanogen halides, M 102, M 103, M 59s Cyanuric acid, M 146 chloride, M 143 triazide, M 157 L-CysteincS-oxide, (+)-S'-methyl- (zwitterion), M 14s L-Cystine, M 133s JVjV'-diglycyl-, dihydrate, M 226 Cytidine, M 222 3'-phosphate, M 152s Cytidylic acid b, M 152s Cytosine-3-^-D-ribofuranoside, M 222
Cyanamide,
1

167 woCryptopleurine methiodide,

72s,

73s,

179s,

M M 122 hydrate, M 127 Chloramine, dimethyl-, M 136 Chloranil, M 188 Chloranil-hexamethylbenzene complex, M 248 Chloroform, M 106, M 60s Chloropicrin, M 104, M59s Cholanthrene, 20-methyl-, M 250 Cholesteryl bromide, 7a-bromo- (laevorotatory isomer), M 200s iodide, M 254 Choline bromide, M 143s Chrysene, M 187s 3:4:5:6:9:10:11: 12-octahydro-, M 189s Cobalt chloride, trisethylenediamine-, M 136s Codeine hydrobromide dihydrate, M 248 </r-Conhydrine hydrobromide, M 149s Coronene, M 251 Creatine monohydrate (zwitterion), M 173 Creatinine, M 168 Crotonaldehyde, M 166
Chloral,
acetyl-,

Carboxylic acids, see under dicarboxylic acids and under monocarboxylic acids 0-Caryophyllene chloride, 243

M 241 M 226 Decanamide, M 165s Diacetyl, M 166 Diacetylene, M 159, M 103s dimethyl-, M 197, M 128s methyl-, M 179 Diacetylenedicarboxylic acid dihydrate, M 190 Dialuric acid monohydrate, M 105s Diamines, M 173, M 227, M236, M242, M65s, M 66s, M 68s, M 80s, M 107s Diamond, M 102 Dianthronylidene, M 256 Diazomethane, M 61s 3:4-5: 6-Dibenzacridine, M 194s 1:2-5: 6-Dibenzanthracene, M 251, M 197s 9 10-dihydro-, M 197s 2:3-8: 9-Dibenzoperylene, M 200s 3:4-5: 6-Dibenzophenanthrene, M251 Dibenzyl, M 240 4 4'-dimethyl-, M 246 Diborane, -dimethyl-, M 141 dimethylamino-, M 141 tetramethyl-, M 177 Dicarbon, M 118 Dicarboxylic acids, M 125, M 139, M 142, M 160, M163, M166, M167, M 184, M 185, M190, M200, M203, M214, M226, M236, M94s, M97s, M M 110s, M 112s, M M 142s, M M 161s
Di-p-anisylnitric oxide,

Decalin,

108s,

130s,

144s,

Dichloramine, methyl-,

Mill

Classified

Name Index
1
:

C 5s

M 98s M M M Di-indenyliron, M 188s Diketen, M 163, M 105s


ay-Dichlorohydrin,

Dicyandiamide, 131 Dicyanogen, 142 Diethylamine, 174

Diketones,

M215, M218, M221, M227, M146s

M 108s,

Dimethylamine, 140 Dimethyl ether, 89s Dimethylnitramine, 137 Dimethylphosphinoborine trimer, M210 Dinaphthoperopyrene (a-form), 205s 7-Dioxa-4 lO-dimercura^ododecane, 1 1 :4-Dioxan, 171 bromine adduct, 171 mercuric chloride adduct, 171

M M

M219

1 1

: :

4-Dioxin, 3-Dioxolan,

M 162 M 151 M

1:9-5: 10-Diperinaphthyleneanthracene, Diphenyl, 232 dihalogeno-, 229 231

M 203s

dinitro-,

M231

231 3 3' 5 5'-tetrabromo-, 228 Diphenyls, 228 232, 242 Diphenyl diselenide, pp'-dichloro-, 166s Diphenyl ditelluride, />/>'-dichloro-, 167s Diphenyl sulphoxide, 168s Diphenylene, 228 5:6-11 12-Diphenylenenaphthacene, M257
2-fluoro-,
: : :

M M

M M

M M

172 4-Diselenan-iodine complex, Disilane, hexamethyl-, 209 Disiloxane, hexamethyl-, 135s


1
1
: :

4-Diselenan,

M 113s

gv/oDisilthian, tetramethyl-,
1

:4-Dithian,
1
:

M 172

M 176

4-dioxide (a-form),

M 106s M
1

M 151 M 178 tetrahalogeno-, M 123, M 124 trihalogeno-, M 126 M 128, M 77s fram-Ethanediseleninic anhydride, M 83s Ethanethiol, M 139 Ethanol, M 138 2-chloro-, M 83s 2-cyano-, M 97s 2-fluoro-, M 84s 2:2: M 128 Ethers, M 120, M 136, M 138, M 154, M 166, M 174, M208, M214, M217, M 229, M231, M 241, M 89s Ethyl alcohol, M 138 2:2: M 128, M 77s ether, M 174 halides, M 133, M 134, M 83s, M 84s sulphide, M 174 trisulphide, 2 2'-di-iodo, M 169 Ethylamine, M 140 Ethylene, M 129, M 78s dihalogeno-, M 123, M 124, M 74s, M 75s tetrahalogeno-, M M M 71s, M 72s, M 74s tetramethyl-, M 205 trihalogeno-, M 121, M 122 Ethylene carbonate, M 148 chlorohydrin, M 134, M 83s cyanohydrin, M 97s dithiocyanate, M 105s fluorohydrin, M 84s glycol, M 138 oxide, M 132, M 82s ozonide, M 133 sulphide, M 133 Ethylenediaminemetal M 177, M 178, M 218 Ethyleneimine, M 134
2-methylenedioxy-,
:

tetrafluoro-1

2-diphenyl-,

2-trifluoro-,

2-trifluoro-,

18,

19,

salts,

1 1 1

2-Dithiacjic/opent-4-ene-3-thione, 4-methyl-, 4-Dithiin, 164

M 106s M M M M M M M M Formaldehyde, M 109, M 62s Formamide, M M 64s Formamidoxime, M 65s Formate ion, M 107 Formic acid, M 109, M 62s dimer, M 133 chloro-, methyl M 127 chloromethyl M 124 Formyl fluoride, M 106, M 60s Furan, M 162 2 5-dihydro-, M 166 tetrahydro-, M 171 Furoic acid, M 179
Feist's acid,

2-Dithiolan-4-carboxylic acid,

Dithio-oxamide, 131 Dixylylenes, 245 ycfoDodecane, 171s n-Dodecanoic acid hydrazide,

M M M

12s

M 172s

Ephedrine hydrochloride,

Epichlorohydrin, 148 Epoxides, 183 Erythraline hydrobromide, mwo-Erythritol, 117s

M 190s M Esters, M 124, M 127, M 132, M 135, M 151, M 167, M82s, M Ills, M 121s Ethane, M 135, M 86s bisnitramino-, M 138 ion, M 132 dihalogeno-, M 129 M 131, M 80s hexahalogeno-, M 18 M 120, M 72s, M 73s hexamethyl-, M 220
1

M 225, M 163s

130s Ferrocene, 225, 158s dibenzoyl-, 199s Flavanthrone, 255 Fluorene, 237 Fluoroform, 106 methyl-, 77s
1

12,

ester,

ester,

C 6s

Classified

Name Index

M 175 M 204 Glucose, M 206 Glutamic acid, M 184 hydrochloride, M 185 Glutamine, M 185 Glutaric acid, M 184 Glycerol, M 154 Glycine, M 135 nickel dihydrate, M 175 JV-acetyl-, M 168 cysteinyl-, sodium iodide complex, M 186 glycyl-, M 170 L-leucyl-L-prolyl-, M 176s Glycyl-L-alanine hydrochloride, M 122s Glyoxal, M 125, M 76s dimethyl-, M 166 Glyoxime, dimethyl-, M 170 copper derivative, M 147s nickel derivative, M 218, M 147s palladium derivative, M 148s platinum derivative, M 148s Gold, diethylbromo-, M 220 tribromo(trimethylphosphine)-, M 154 Graphite, M 102 Guanidine, nitro-, M 66s Guanidinium nitrate, methyl-, M 141
Germanium,
tetramethyl-,

Geranylamine hydrochloride, Germane, methyl-, 67s

M 226

Gluconate

ion,

salt

M 195 M 197 9>c/oHexyIamine hydrochloride, M 207 Histidine hydrochloride monohydrate, M 131s Hydrazine, diformyl-, M 81s dimethyl-, M 140 Hydrogen carbonate ion, M 107 Hydrogen cyanide, M 106, M 60s tVocyanate, M 107 irothiocyanate, M 107 Hydroxy-acids, M 153, M 163, M 167, M 184, M 185, M 204, M 213, M 240, M 108s, M 137s Hydroxy-amines, M 153, M 184, M 185, M 200, M 222, M 225 Hydroxylamine, 0-methyl-, M 15 Hyperol, M 115
:

n-Hexatriacontane, cycloHexene, 1 3 4
:

M 204s
:

6-pentachIoro-,

3:4:5:

6-tetrachloro-,

Indane, 5 6-dibromo-, Indanthrone, 255


:

244 Indium, trimethyl-,


Indigo,
Iodanil,

M 222

M 156
1

M210

Iodine cyanide, Iodoform, 106

16

Guanine hydrochloride monohydrate,

M 181

Iresin di-/>-bromobenzoate, Iron, bisgrc/opentadienyl-,

Iron carbonyl hydride,


dinitrosodicarbonyl,

M 143s M2 9>c/oHeptatrienone, M 138s Hexa-2 4-diyne, M 197 Hexamethyldilead, M 209 Hexamethylenediamine, M 208 JWV'-diacetyl-, M 227 .AW-dipropionyl-, M 171s Hexamethylenediammonium adipate, M 236 chloride, M 208 Hexamethylenetetramine, M 205 n-Hexane, M 207, M 134s cycloHexane, M 205 l-chloromercuri-2-methoxy-, M214 dihalogeno-, M 202, M 203 dodecahalogeno-, M 188 2-epoxy-, M 203 hexahalogeno-, M 197, M 198 monohalogeno-, M 204 tetrahalogeno-, M 200, M 201 9>c/oHexane-l M 206 ejic/oHexanethiol, M 206 cycloHexanone, M 132s 2-methyl-, M 142s Hexathia-adamantane, M 107s
n-Heptane,
perfluoro-,
1
:

M 22 M 179 Isatin, M215 0-Isoprene sulphone, M 184


enneacarbonyl, pentacarbonyl,

M 160 M 121

M 201s M 225

M 161s dimethyl-, dimer, M 218, M 146s methyl-, dimer, M 201 Keto-acids, M 168 Ketones, M 114, M 115, M 124, M 150, M 165, M166, M168, M183, M221, M 98s, M 99s, M M M M M M 183s
Kainic acid monohydrate, Keten, 124, 75s

Ills,

142s,

146s,

152s,

173s,

2-diol,

Lanostenyl iodacetate, 259 Lead, tetramethyl-, 176, 118s D-ifoLeucine hydrochloride, 207

Lewisite,

M 123

M M

Classified

Name Index
boron
trifluoride

C 7s

M
Macrocycles,

M 171s, M 206s, M 207s Malachite, M 10 Maleic acid, M 163 Malonic acid, M 97s Malononitrile, M 94s Mannose monohydrate, 6-deoxy-, M 133s Melamine, M 150 tricyano-, trisodium trihydrate, M 210 Mercuric bromide, methyl-, MHO chloride, methyl-, MHO Mercury, di-/>-bromophenyl-, M 229 dimethyl-, M 137 diethylene oxide, M 219 heterocycles, M 219 Mesitylene, M 222 M 152s Metal complexes, M130, M158, M161, M177, M 178, M 188, M217, M218, M236, M247, M253, M 128s, M 129s, M 131s, M 132s, M 135s, M 136s, M 143s, M 145s M 148s, M 151s, M 157s M 160s, M 162s M165s, M 169s, M 172s, M 173s, M 179s, M 182sM 185s, M 188s, M 191sM 194s, M 197s, M 199s, M 202s, M 204s, M 206s, M 207s Metaldehyde, M219 a-Methacrylic acid, methyl M 121s Methane, M 113, M 64s azo-, M 137 M 108 cyanotrifluoro-, M 120, M 73s diazo-, M 109 3 3'-dichloro-4 4'-dihydroxydiphenyl-, M 237 dihalogeno-, M 108, M 61s hexachlorodisilyl-, M 61s monohalogeno-, M 110 M 112, M 62s, M 63s M 113 tetrahalogeno-, M 102 M 104, M 59s, M 60s tetranitro-, M 116 tetraphenyl-, M 252 trihalogeno-, M 105 trichlorocyano-, M 73s trichloronitro-, M 59s Methanesulphinic acid, hydroxy-, sodium M 113 Methanesulphonyl disulphide, M 139 Methanethiol, M M 66s perchloro-, M 104 Methanethiosulphonic acid, tellurium M 139 Methanol, M M 66s DL-Methionine (zwitterion), M 186 Methyl alcohol, M M 66s acrylate, Mills azide, M 113, M 64s bromide, triphenyl-, M 249 chloride, trimethylsilyl-, M 174 cyanide, M 77s trichloro-, M 72s M 120, M 73s
1

M219, M245, M253, M257, M258,

salt

nitro-,

ester,

bistrichlorosilyl-,

complex, M 125 M 77s diselenide, perfluoro-, M 121 disulphide, M 140 perfluoro-, M 120 ether, M 138 perfluoro-, M 120 formate, M 132, M 82s halides, M 10 M 112, M 62s, M 63s nitrate, M 113 M 112 peroxide, M 138 selenide, M 140 perfluoro-, M 121 sulphide, M 140 perfluoro-, M 120 sulphone, M 139 sulphoxide, M 138 trisulphide, M 140 perfluoro-, M 121 Methylal, M 154 Methylamine, M 115, M 67s boron trifluoride complex, M 14 Methylammonium ion in the chloride, M 115 Methylene halides, M 108 Methylenebisnitrosohydroxylamine, M 61s Monocarboxylic acids, M 107, M 109, M 122, M 132, M 133, M 135, M 149, M 152, M 153, M 159, M 165, M 171, M 173, M 174, M179, M196, M203, M211 M213, M216, M222, M 228, M 239, M 240, M62s, M82s, M 96s, M 103s, Mills, M 112s, M 119s, M 121s, M 130s, M 136s, M 137s, M 147s, M 187s, M 192s Monoterpenes, M 226, M 227 Muscarine iodide, M 153s
isocyanide,
1

nitrite,

N
Naphthalene, 223, 154s decahydro-, 226 6 7-dibromo-l 2 3 4-tetrahydro-, 5-dichloro-, 1 223 1 5-dinitro-, 223 octamethyl-, 248
:
:

nitro-,

M M

salt,

M M M 1:2:3: 4-tetrachloro-l M 224, M 154s


: :

M 224

4-tetrahydro-,

14,

4-Naphthaquinone, 2

3-dihydro-2

3-methylene-,

salt,

14,

14,

trifluoro-,

M 155s M 199 Nicotinic acid, M 196 M 102, M 103, M 106, M 116, M 125, M 128, M146, M161, M 178, M 199, M211, M212, M 227, M 182s M 128 Nitrogen heterocycles, M 134, M 143, M 144, M 146, M 150, M 153, M 157, M 160M 162, M 164, M 165, M 168M 170, M 179, M 180, M 181, M 183, M 193, M 196,
/5-Naphthol,

M165s

Nicotinamide,
Nitriles,

troNitrile,

C 8s
Nitrogen heterocycles
contd.

Classified

Name Index

M 104s, M 105s, M 107s, M 108s, Mills, M 117s, M 119s, M 120s, M 121s, M 123s, M M 131s, M 132s, M 134s, M 136s, M 141s, M 145s, M M M 152s, M 154s, M 155s, M 156s, M 160s, M 161s, M 166s, M 167s, M 175s, M M 183s, M 193s, M 195s, M 197s, M 202s Nortricyclene 2 0*]heptane), M214 fraw-Nitrosomethane dimer, M 88s grc/oNonylamine hydrobromide, M 153s a-DL-Norleucine, M 207 Nucleosides, M 222, M 237, M 152s, M 160s
126s, 149s, 150s, 157s,
(lruyclo[2
:

M199, M217, M231, M81s,

M201, M205, M209, M215, M218, M221, M222, M224, M239, M244, M62s, M75s, M85s, M93s, M95s, M99s,

oi-DL-Octadecanoic acid, 11 12-methylene-, bicyclo[2 2 2]Octane, 1-halogeno-, 218


: : :

145s crc/oOctatetraene dimer, silver nitrate

7-Octatetraene, ercfoOctatetraene, 216,

1:3:5:

M 192s

8-diphenyl-,

M 249
adduct,

M185s

M 135, M 154, M 175. Organoantimony compounds, M 144, M 155, M 156, M197 Organoarsenic compounds, MHO, M 123, M 135, M143, M154, M236, M252, M 100s, M 124s, M 135s, M 180s, M 199s Organoberyllium compounds, M 136, M 162s Organobismuth compound, M 247 Organoboron compounds, MHO, M 136, M 141, M 154, M 155, M 157, M 177, M 194, M 62s, M M 100s, M 128s Organochromium compounds, M 151s, M 158s, M 169s, M 170s Organocobalt compounds, M 158s, M 182s, M 192s Organogermanium compounds, M 175, M 67s Organogold compound, M 174, M 220 Organoindium compounds, M 156, M 101s Organoiron compounds, M 225, M 158s, M 160s, M M 188s, M 199s Organolead compounds, M 176, M 118s Organomercury compounds, M 110, M 111, M 137, M 214, M 219, M 229 Organomolybdenum compound, M 185s Organonickel compounds, M 120s, M 158s Organopalladium compound, M 169 Organophosphorus compounds, M 154, M 157, M210, MIOls Organoplatinum compounds, M 155, M 176, M 236, M M 80s, M 191s, M 199s Organoselenium compounds, M 121, M 140, M 142, M172, M193, M200, M231, M232, M233.JM241, M244, M 83s, M 126s,
Organoaluminium compounds,

M208

M 108, MHOM 112, M 130, M 134, M 136, M 137, M 141, M 155M 157, M 174M 176, M201, M208, M209, M220, M221, M233, M 252, M60s, M61s, M63s, M64s, M67s, M80s, M83s, M86s, M91s, M 100s, M M127s Organosilver compound, M 145s Organotellurium compounds, M 139, M 87s, M 168s Organothallium compound, M 120s Organotin compounds, M M M M 136, M 137, M 155, M 156, M 176 Organotitanium compound, M 158s Organovanadium compound, M 158s Ovalene, M 257 l-Oxa-azulen-2-one, M 151s Oxalic acid, M 125 dihydrate, M 139 ion, M 142 methyl M 167 in complex M 161, M 188 Oxalyl chloride, M 19 Oxamide, M 131, M 81s Oximes, M 152, M 170, M 212, M M 139s Oxygen heterocycles, M 132, M 133, M 145, M 147, M 148, M 151, M 162, M 163, M 166, M171, M179, M193, M 201, M203, M219, M220, M222, M82s, M99s, M M 141s, M M 151s, M 153s
Organosilicon

compounds,

M115, M122, M127,

118s,

11 1,

12,

15,

ester,

ions,

138s,

105s,

150s,

Palladium chloride, ethylene-,


dimethylpiperazine-,

79s,

179s,

79s,

spiro-5

M166s

M 246 M 180 Penta-1 3-diyne, M 179 Pentaerythritol, M 187, M 124s tetra-acetate, M 238 tetranitrate, M 183 n-Pentane, M 186, M 123s dodecafluoro-, M 179 perfluoro-, M 179 cycloVeniane, M 185 decafluoro-, M 178 perfluoro-, M 178 iroPentane, dodecafluoro-, M 179 perfluoro, M 179 noPentane, M 186 j-tetrahalofreno-, M 182, M 120s j/><roPentane. M 182 cyc/oPentanone, M 183 2 5-di-/>-bromobenzylidene-, M 191s cycloPentene oxide, M 183 5-Pentasiloxane, octamethyl-, M 220 neoPentyl chloride, M 186 Peptides, M 170, M 186, M 204, M 226 M 228, M 122s, M M 175s, M 176s
salt,

Parabanic acid, 144 Paraldehyde, 206 Penicillin, benzyl-, potassium

M 169 M 132s

cycfoPentadicne,
:

164s,

Classified

Name Index

C9s

Perylene,

Phenazine, 231, 167s Phenol, />-amino-, 200 ^-iropropylideneamino-,

M 222 M 139s Phenols, M 189, M 199, M 200, M212, M213, M222, M228, M237, M240, M 129s, M 130s, M 137s Phenyl irocyanate, M 212 diselenide, M 234 disulphide, />-bromo-, M 230 ether, />-bromo-, M 229 p-iodo-, M231 sulphide, ^-bromo-, M 230 sulphone, p-btomo-, M 230 Phenylarsonic acid, M 130s Phenylboronic acid, ^-bromo-, M 128s Phenylsulphonyl sulphide, M 234 Phloroglucinol, M 200 dihydrate, M 130s Phosgene, M 103 Phosphine, perfluorotrimethyl-, M 144 trimethyl-, M 157, M 101s Phosphine selenide, M 134s sulphide, M 134s Phosphorus heterocycle, M 210 Phthalic acid, M 144s Phthalic thioanhydride, 4 5-dimethyl-, M 156s Phthalocyanine, M 258 metal derivatives, M 253, M 258 Piazselenole, M 193 Piazthiole, M 193 Picryl halides, M 189 Pimelic acid, M 214, M 142s Piperazine, .AW-dichloro-, M 169 diketo-, M 165, Mills Piperazinium bisdichloroiodide, M 117s Piperidine hydrochloride, M 123s Pirylene, M 181 M 122s Platinum, tetramethyl-, polymer, M 176 tetramer, M 246 Platinum chloride, trimethyl-, M 155 tetramer, M 236 Polycyclic compounds, carbocyclic, M 228, M 237, M238, M 243M 247, M 249M 251, M 254M 259, M 107s, M 168s, M 176s, M M 178s, M 182s, M 183s, M 187s, M M 189s, M 192s, M 196sM 198s, M 200s, M 202s, M 203s, M 205s heterocyclic, M 231, M 243, M 244, M 248, M 250, M 253, M 255, M 258, M 126s, M 167s, M M 180s, M 194s Polyene derivative, M 249 Polyphenyls, M 247, M 252 Proline, ion, M 183 hydroxy-L-, M 184 Propadiene, M 146 Propane, M 153 2-chloro-2-nitro-, M 149 dihalogeno-, M 149
5-raethoxy-2-nitroso- (red form),
triethyl-, triethyl-,
:

M 249 M M M

M 150 M 152, M 100s 9>c/oPropane, M 149, M 98s chloro-, M 148 1-dichloro-, M 147 1:1:2: 2-tetramethyl-, M 215 eyc/oPropanecarbohydrazide, M 113s cjic/oPropane-fra/u-1 2-dicarboxylic acid, 3-methylene-, M 130s Propan-2-ol, M 153 3-dichloro-, M 98s Propargyl halides, M 145, M 146, M 94s Propene, M 98s l-chloro-2-methyl-, M 167 hexafluoro-, M 143 2-monohalogeno-, M 97s 3-monohalogeno-, M 148, M 149 cycloVropene, M 147, M 96s 0-Propiolactone, M 147, M 96s Propiolic acid, phenyl-, M 222 Propiolic aldehyde, M 145, M 94s Propionic acid, a-amino-a-methyl, M 173 0-nitro-, M 149 Propionitrile, M 97s n-Propyl chloride, M 100s tycloPropyl chloride, M 148, M 97s cyanide, M 107s tsoPropyl alcohol, M 153 halides, M 152 Propylene oxide, M 151, M 99s Propynal, M 94s Propyne, M147, M96s monohalogeno-, M 145, M 146 M 144 3:3: Potassium ethyl sulphate, M 135 Potassium hydrogen bisphenylacetate, M 244 Potassium hydrogen carbonate, M 107 Potassium hydrogen dibenzoate, M 239
dinitro-,

monohalogeno-,

3-trifluoro-,

Potassium hydrogen di-^-hydroxybenzoate hydrate,

Pivalonitrile,

177s,

188s,

174s,

M 126s Purines, M 161, M 181 Pyran-4-thione, 2 6-dimethyl-, M 141s Pyrazine, M 162, M 104s tetramethyl-, M217 Pyrazolidine, M 153 5-Pyrazolone, 4-bromo-2 3-dimethyl-l -phenyl-, M 166s Pyrene, M 244 3-Pyridazone, 6-carbamoyl-, M 180 Pyridine, M 179, M 120s Pyridine jV-oxide, 4-nitro-, M 19s 2-Pyridone, M 180 2-Pyridthione, M 180 Pyrimidine, 2-amino-6-chloro-4-methyl-, M 181 2-amino-4 6-dichloro-, M 160 4-amino-2 6-dichloro-, M 160 5-bromo-2-metanilamido-, M 224 4 6-diamino-5-bromo-, M 164 4 5-diamino-2-chIoro-, M 107s 2-hydroxy-4 6-dimethyl-, dihydrate, M 201
Pteridine,
: :

M240

C 10s
Pyrimidine
contd.

Classified

Name Index
Silanediol, diallyl-,
diethyl-,

5-diamino-4-mercapto-6-methyl-,

Pyrrole,

164, 108s Pyruvonitrile, 95s

M 121s

M 175
M150s

M 206
tetramethyl ester, 176

Silicic acid, ortho-,

Silicon, tetramethyl-,

Silicon heterocycles,
Silyl,

M 176 M M 176, M 209, M 220,

M221,

Quinhydrone,

Quinol, in quinol sulphur dioxide clathrate, tetrahalogeno-, 189 Quinol-acetone complex, 152s Quinoline, 8-hydroxy-, zinc complex, 247 Quinones, 187, 188, 194, 238,

M 169s M

M 199

M M M M M M 248, M 255, M 256, M 125s, M 165s, M 176s

M 165 M 199, M 129s -Rhamnose monohydrate, M 133s Rongalite, M 113 Rubeanic acid, M 131 Ruthenocene, M 158s
Resorcinol,

Reineckate complex ion, 109s Reineckic acid, ammonium salt,

Salicylic acid,

4-amino-,

M213 M213

" Sandwich " compound,

M 232, M 233 M Selenium heterocycles, M 172, M 193, M 231, M 244, M83s, M113s Selenocyanate, M 142 Selenoindigo, M 244 DL-Serine, M 153 Sesquiterpenes, M 243, M 184s Silane, chloroethyltrichloro-, M 130, M 80s cyano-, M 64s dichlorovinyltrichloro-, M 122 dimethyl-, M 141, M 91s dimethyldihalogeno-, M 86s dimethylhalogeno-, M 136, M 137 diphenyldihalogeno-, M 233, M 168s ethyltrichloro-, M 134, M 83s methyl-, M 115, M 67s methylhalogeno-, M 67s methyltrihalogeno-, M 110 M 112, M 63s, M 64s phenyl-, M 201, M 131s phenyltrihalogeno-, M 195, M 127s tetraphenyl-, M 252, M 199s (trichloromethyl)trichloro-, M 60s trimethyl-, M 157 trimethylhalogeno-, M 155, M 156, M 100s vinyltrichloro-, M 127

Sebacic acid, 226 Selenanthren, M231 Selenium, diphenyl-, dihalides, di-/>-tolyl, dihalides, 241

M 225

M 208 M 243 M M Stannane, dimethyldihalogeno-, M 136, M 137 methyl-, M 115 methyltrihalogeno, M 111, M 112 trimethylhalogeno-, M 155, M 156 Steroids, M 250, M 254, M 259, M 200s Stibine, perfluorotrimethyl-, M 144 tris-2-chlorovinyldichloro-, M 197 Stibine dihalides, trimethyl-, M 155, M 156 trans-Sttibene, M 240 Strychnine hydrobromide dihydrate, M 250 Styrene-palladium chloride, M 245 Succinamide, M 170, M 113s Succinic acid, M 166, M 12s Succinimide, M 108s Sucrose-sodium bromide dihydrate, M 235 Sulphides, M105, M117, M 118, M 120, M 121, M139, M140, M169, M 174, M226, M 230, M 241 Sulphonates, M 196, M 140s Sulphones, M 139, M 184, M 185, M224, M230, M 233, M 234, M 159s Sulphoxides, M 138, M 168s Sulphur heterocycles, M 133, M 152, M 164, M 172, M 176, M 193, M194, M 204, M206, M 209, M 243, M 246, M 81s, M 106s, M M M M 136s, M 142s, M 144s, M 156s, M 167s, M 195s Sulphur pentafluoride, trifluoromethyl-, M 105
o-iioSparteine monohydrate, Sodium tropolonate, 137s .s/iiro-Compounds, 182
1 1

cyanide, 64s oxide, bistrimethyl-,

12s,

13s,

19s,

M 254 M 251 Tetradecanamide, M 242 Tetralin, 6 7-dibromo-, M 224 1:2:3: 4-tetrachloro-, M 224 Tetramethyl orthosilicate, M 118s Tetramethyl orthothiocarbonate, M 187 Tetramethylammonium M 175, M 220, M 149s cyc/oTetramethylenenitramine, M 170 Tetraphenylene, M 251 cyc/oTetrasilazane, octamethyl-, M 221, M 150s CK/oTetrasiloxane, octamethyl-, M 220, M 150s j-Tetrazine, M 75s
Tetrabenzonaphthalene,
Tetrabenzocjrc/ooctatetraene,
:

M ion, M 163, M 108s Terephthalic acid, ethyl o-Terphenyl, M 247


Tartaric acid, 167 hydrate, 167

ester,

M 234

salts,

Classified
Tetrazole, 5-amino-, hydrazine

Name Index
9>c/oTrisiloxane, hexamethyl-,
cyc/oTrisilthiane, hexamethyl-,

C lis

M M M M M M M M M M M M M 88s, M 105s troThiocyanate, M 129 in complex M 158, M 169 Thioindigo, M 243 Thiolacetic acid, M 132 Thiols, M 104, M 114, M 139, M 206, M 66s Thiones, M 104, M 150, M 180, M 243, M 136s Thiophen, M 164, M 106s Thiophen-2-carboxylic acid, M 119s Thiophosgene, M 104 4-Thiophthen, M 194 2 5-dimethyl-, M 142s Thiourea, M 65s ethylene-, M 150 Thiuret hydrodide, M 81s Thorium dicarbide, M 143 L-Threonine, M 173 Tiglic acid, M 121s Tin, tetramethyl-, M 176 Tolan, M 239 m-Tolidine, M 242 hydrochloride, M 242 Toluene, M214, M 140s Toluene-/>-thiosulphonic acid, tellurium M 241 ^-Toluidine hydrochloride, M 214 /i-Tolyl selenide, M 241 sulphide, M 241 M 241 Triacetylene, dimethyl-, M215 i-Triazine, M 146, M 95s 1:2: 4-Triazole, 3-hydrazino-5-mercapto-, M 85s Triethylamine, M 208 Trimethyl borate, M 155 Trimethylamine, M 156, M 101s perfluoro-, M 144, M 93s Trimethylamine-borine, M 157 Trimethylamine-boron trifluoride, M 154 Trimethylamine oxide, M 157 Trimethylene oxide, M 151 :3 :5-Trioxan, M 151 2:4: 6-trimethyl-, M 206 Trioxymethylene, M 151 Triphenylamine, M 189s Triphenylene, M 247 g-c/oTrisilazane, hexamethyl-, M 209, M 136s
ions,
1
: :

salt, 62s 5-amino-2-methyl-, 85s 5-imino-l 3-dimethyl-, hydrochloride, 153 Theophylline, 141s Thiacarbocyanine bromide, 3 3'-diethyl-, 195s 3 3 '-diethyl-, ethanol solvate, 195s Thianthren, 167s Thioacetamide, 85s Thioamides, 131, 180 Thiocarbonyl chloride, 104 Thiocarboxylic acids, 132, 187 Thiocyanates, 116, 129, 142, 59s, 69s,

M M

Tristhioacetaldehyde, 206 1:3: 5-Trithian, 152

M 209 M 209, M 135s

M M 213, M 139s sodium M 137s tribromo-, M 211 Tropone, M 138s Tropylium ion, M 138s L-Trytophan dihydrate, glycyl-, M 175s L-Tyrosine hydrochloride, glycyl-, M 228
hydrochloride,
salt,

Tropolone, M213 copper salt, 239

U
Undecanoic acid hydrobromide,
Uracil,

M 162

11 -amino-,

M228

M 131s carbonate, M Urea, M 114, M 65s


Uranyl acetate,
1 1

Uranium monocarbide,

M 70s

phthaloyl-,

M221

Urea-hydrogen peroxide complex,


phosphate,

M 68s

M 115

salt,

telluride,

M 76s M 74s cyanide, M 146, M 95s ether, M 166 halides, M 125, M 126, M 128, M 76s Vinylene carbonate, M 145 Vinylideneamine, .Af-methyl-2 2-dimethylsuIphonyl-, M 185 JV-methyl-2-methylsulphonyl-2-phenylsulphonyl-, M 159s Vitamin B M 207s Vitamin B hexacarboxylic acid, degradation product, M 206s
Vinyl chloride,
1
:

1-difluoro-,

12 , 12

Xanthazole monohydrate,
o-Xylene, 4
/.-Xylene,
:

M 217

5-dibromo-,

M 161 M 216

Zeise's salt,

M 130, M 80s

ML
225
223

TAB

.Till

NOT FOR

LOAN

'