Department of Chemistry

Data Book
(revised October 2005)
Contents
Periodic table of the elements
Physical constants and conversion factors
Greek alphabet
Series
Stirling's formula
Determinants
Integrals
Integration by parts
Trigonometrical formulae
Cosine formula
Spherical polar coordinates
Laplacian
Spherical harmonics
Ladder operators
Character tables
Selected tables for descent in symmetry
Reduction of a representation
Projection operators
Direct products
Antisymmetrized squares
Flow chart for determining molecular point groups
Space groups (GEPs and SEPs)
Parameters for selected magnetic nuclei
Amino acids
Nucleotide bases

inside front cover

1
3
3
3
3
4
4
4
4
5
5
5
5
6 11
11
12
12
12
12
13
14
15
16
17

He

1
1.008

2
4.003

Text

Li

Be

3
6.94

4
9.01

Na

symbol
atomic number
mean atomic mass

Ne

5
10.81

6
12.01

7
14.01

8
16.00

9
19.00

10
20.18

Mg

Al

Si

Cl

Ar

11
22.99

12
24.31

13
26.98

14
28.09

15
30.97

16
32.06

17
35.45

18
39.95

Ca

Sc

Ti

Cr

Mn

Fe

Co

Ni

Cu

Zn

Ga

Ge

As

Se

Br

Kr

19
39.102

20
40.08

21
44.96

22
47.90

23
50.94

24
52.00

25
54.94

26
55.85

27
58.93

28
58.71

29
63.55

30
65.37

31
69.72

32
72.59

33
74.92

34
78.96

35
79.904

36
83.80

Rb

Sr

Zr

Nb

Mo

Tc

Ru

Rh

Pd

Ag

Cd

In

Sn

Sb

Te

Xe

37
85.47

38
87.62

39
88.91

40
91.22

41
92.91

42
95.94

43

44
101.07

45
102.91

46
106.4

47
107.87

48
112.40

49
114.82

50
118.69

51
121.75

52
127.60

53
126.90

54
131.30

Cs

Ba

La*

Hf

Ta

Re

Os

Ir

Pt

Au

Hg

Tl

Pb

Bi

Po

At

Rn

55
132.91

56
137.34

57
138.91

72
178.49

73
180.95

74
183.85

75
186.2

76
190.2

77
192.2

78
195.09

79
196.97

80
200.59

81
204.37

82
207.2

83
208.98

84

85

86

Fr

Ra

Ac+

87

88

89

*Lanthanides

+Actinides

Ce

Pr

Nd

Pm

Sm

Eu

Gd

Tb

Dy

Ho

Er

Tm

Yb

Lu

58
140.12

59
140.91

60
144.24

61

62
150.4

63
151.96

64
157.25

65
158.93

66
162.50

67
164.93

68
167.26

69
168.93

70
173.04

71
174.97

Th

Pa

Np

Pu

Am

Cm

Bk

Cf

Es

Fm

Md

No

Lr

90
232.01

91

92
238.03

93

94

95

96

97

98

99

100

101

102

103

Constants
Name

Speed of light
Plancks constant

Avogadros constant
Elementary charge
Electron rest mass
Atomic mass unit
Proton rest mass
Neutron rest mass
Faraday constant
Boltzmann constant
Molar Gas constant
Permeability of vacuum
Permittivity of vacuum
Bohr magneton
Nuclear magneton
Stefan-Boltzmann constant
Bohr radius
Hartree energy
Fine structure constant

Energy Conversion Factors

Symbol and
definition

Value
(uncertainty)

e
ln 10 1 log10 e
c
h
h h 2
NA
e
me
mu 1 g mol 1 NA
mp
mn
F NA e
kB
R NA kB
0
0 1 0 c2
40
B e h 2me
N e h 2m p
25 kB4 15h3c2
a0 40 h2 me e2
Eh e2 40 a0
e2 40 hc

3 141592653589
2 718281828459
2 302585092994
2 99792458
6 6260693 11
1 05457168 18
6 0221415 10
1 60217653 14
0 91093826 16
1 66053886 28
1 67262171 29
1 67492728 29
9 64853383 83
1 3806505 24
8 314472 15
4 10 7
8 8541878
1 1126501
9 27400949 80
5 05078343 43
5 670400 40
0 5291772108 18
4 35974417 75
7 297352568 24
137 035986

Unit
1J

108 m s 1
10 34 J s
10 34 J s
1023 mol 1
10 19 C
10 30 kg
10 27 kg
10 27 kg
10 27 kg
104 C mol 1
10 23 J K 1
J mol 1 K 1
Hm 1
10 12 F m 1
10 10 F m 1
10 24 J T 1
10 27 J T 1
10 8 W m 2 K
10 10 m
10 18 J
10 3

CODATA recommended values, December 2002

http://physics.nist.gov/constants
The estimated standard uncertainty, in parentheses after the value,
applies to the least significant digits of the value.

cm

kJ mol

6 0221 1020

5 0341 1022

7 2429 1022

1 hartree

4 35974 10

18

2625 5

219 475

315 773

1 eV

1 60218 10

19

96 485

8065 54

11 604

1 66054 10

21

83 5935

120 27

1 98645 10

23

11 963 10

1K

1 38065 10

23

8 3145 10

0 69504

1 Hz

6 62607 10

34

3 9903 10

13

3 3356 10

1 kJ mol
1 cm

1 4388
1
11

4 7992 10

11

Note: the energy of a photon with reciprocal wavelength (wavenumber) 1 and

frequency is hc h. The energy corresponding to a temperature T is k B T .

Other conversion factors

10 10 m
4 184 J

Length
Energy

cal

Pressure

atm = 760 Torr

Torr = mm Hg

101 325 Pa
133 3 Pa

bar

105 Pa

Radioactivity

becquerel, Bq
curie, Ci

1s 1
3 7 1010 Bq

Charge
Dipole moment

esu
debye

3 33564 10
3 33564 10

Temperature

au
C

10
ea0

18 esu cm

10

30 C m

8 478358 10 30 C m
0 C 273 15 K

The entropy unit (e.u.) used for entropies of activation is usually the c.g.s. unit
cal/mol/ C. However some authors use the same symbol for the SI unit, J mol 1 K 1 .

Greek Alphabet
A
B

E
Z

alpha
beta
gamma
delta
epsilon
zeta

I
K

eta
theta
iota
kappa
lambda
mu

nu
xi
omicron
pi
rho
sigma

tau
upsilon
phi
chi
psi
omega

Series
Geometrical progression
Sn

az

az2

azn

z3
3!

zn
n!

1 zn
1 z

when z

Power series
exp z

1
eiz

iz

z2
2!
iz
z3
z
3!
p p 1
1 pz
2!
2
3
z
z
z
2
3

e
2
eiz e
2i

cos z
sin z
1

z2
2!

ln 1

z4 z6
4! 6!
z5 z7
5! 7!
p p
z2
z
n

1 p
3!

z3

Stirlings formula
ln n!

n ln n

for large n

Determinants
a b
c d

ad

bc

In general,
det A

Ai jC ji

(i fixed at any value)

where the cofactor C ji is 1 i j times the determinant of the matrix obtained by deleting the ith row
and the jth column of A. For example,
a11 a12 a13
a21 a22 a23
a31 a32 a33

a11

a22 a23
a32 a33

a11 a22 a33

a12

a21 a23
a31 a33

a11 a23 a32

a13

a12 a23 a31

a21 a22
a31 a32
a12 a21 a33

a13 a21 a32

a13 a22 a31

Integrals

ax2 dx

exp

x2n exp

rn exp

2
0

ax2 dx

a
3

n!

ar dr

m
m

2n

an 1

sinm cosn d

0; a

1
n

0
2

n 1
m n

sinm

a
2a n

1; a

0
2

cosn d

sinm cosn

so that
2
0

where C
2
0

m 1 m 3
m n m n

sinm cosn d

1 n 3
2 m n 4

2 if m and n are both even, and C

2
42

sin cos3 d

Integration by parts
b d
u dx
u
dx
a

b
a

1
;
4

1 otherwise. E.g.:
sin2 cos2 d

du
dx
dx

Trigonometrical formulae
sin A

sin A cos B

cos A sin B

cos A

cos A cos B

sin A sin B

cos A cos B
sin A sin B
sin A cos B
sin A

sin B

sin A

sin B

cos A

cos B

cos A

cos B

Cosine formula
a2 b2 c2

1
2
1
2
1
2

cos A

cos A

cos A

cos A

sin A

sin A

2 sin
2 cos

2
A

cos
sin

B
2

2
2
A B
A B
2 cos
cos
2
2
A B
A B
2 sin
sin
2
2

2bc cos A
4

1 1
4 22

16

Spherical Polar Coordinates

Relationship with Cartesian coordinates
x2

y2

z2

r sin cos

r sin sin

arccos z r

r cos

arctan y x

Integration

dV

r sin dr d d

r 0 0 0

Laplacian
2
x2

2
y2

2
z2

r2
2
r r
r

1
2
r2 sin2 2

sin
2
r sin

Spherical Harmonics
2l 1
Ylm
Clm
4
where
l
l

Clm

m !
m !

1
2

Pl

cos eim

for m
for m

0,
0.

Here Plm is an associated Legendre polynomial. In particular,

C00

C10

cos

C1

i
1
2 sin e

1
1
2

C20
C2

C2

z r

3 cos2

1
2
1
2

3z2

r2 r2

i
3
2 cos sin e
2
2i
3
8 sin e

Ladder Operators
J
Jx iJy ;

J J M

iy r

3
2
3
8

x2

zx

y2

J J

izy r2
2ixy r2

M M

1 J M

r
y

Character tables for some important symmetry groups

Ci

Ag
Au

1
1

1
1

Cs

A
A

1
1

1
1

C2

C2z

A
B

1
1

1
1

C2v

C2z

xz

yz

A1
A2
B1
B2

1
1
1
1

1
1
1
1

1
1
1
1

1
1
1
1

C2h

C2z

Ag
Bg
Au
Bu

1
1
1
1

1
1
1
1

1
1
1
1

1
1
1
1

D2

C2z

C2y

C2x

A
B1
B2
B3

1
1
1
1

1
1
1
1

1
1
1
1

1
1
1
1

z
y
x

D2d

2S4

C2z

2C2

2d

A1
A2
B1
B2
E

1
1
1
1
2

1
1
1
1
0

1
1
1
1
2

1
1
1
1
0

1
1
1
1
0

R x ; Ry ; Rz

x2 ; y2 ; z2 ; xy; xz; yz

x; y; z

x; y
z

Rz
R x ; Ry

x2 ; y2 ; z2 ; xy
xz; yz

z
x; y

Rz
R x ; Ry

x2 ; y2 ; z2 ; xy
xz; yz

z
Rz
Ry
Rx

x
y

x2 ; y2 ; z2
xy
xz
yz

i xy
Rz
R x ; Ry
z
x; y

Rz
Ry
Rx

x2 ; y2 ; z2 ; xy
xz; yz

x2 ; y2 ; z2
xy
xz
yz

x2

y2 ; z2

Rz
x2
z
xy

y2

xy
xz yz

R x Ry

D2h

C2z

C2

C2x

Ag
B1g
B2g
B3g
Au
B1u
B2u
B3u

1
1
1
1
1
1
1
1

1
1
1
1
1
1
1
1

1
1
1
1
1
1
1
1

1
1
1
1
1
1
1
1

C3

C3

1
1
1

i xy
1
1
1
1
1
1
1
1

xz

yz

1
1
1
1
1
1
1
1

1
1
1
1
1
1
1
1

1
1
1
1
1
1
1
1

C32

1
2

z
x
x

Rz
iy Rx iRy
iy Rx iRy

C3v

2C3z

3v

A1
A2
E

1
1
2

1
1
1

1
1
0

D3

2C3z

3C2

A1
A2
E

1
1
2

1
1
1

1
1
0

D3d

2C3

3C2

A1g
A2g
Eg
A1u
A2u
Eu

1
1
2
1
1
2

1
1
1
1
1
1

1
1
0
1
1
0

1
1
2
1
1
2

1
1
1
1
1
1

1
1
0
1
1
0

D3h

2C3

3C2

2S3

3v

A1
A2
E
A1
A2
E

1
1
2
1
1
2

1
1
1
1
1
1

1
1
0
1
1
0

1
1
2
1
1
2

1
1
1
1
1
1

1
1
0
1
1
0

Rz
Ry
Rx
z
y
x

exp 2i 3
x2 y2; z2
iyz; x2 2ixy
iyz; x2 2ixy

xz
xz

x2

z
Rz
R x Ry

xy

Rz
R x Ry

i 2S6

3
y2
y2

y2 ; z2

xz yz ; x2

x2
z
xy

x2 ; y2 ; z2
xy
xz
yz

y2 2xy

y2 ; z2

xz yz ; x2

y2 2xy

3d
x2
Rz
R x Ry

y2 ; z2

xz yz ; x2

z
xy

x2

y2 ; z2

x2

y2 2xy

Rz
xy
z
R x Ry

xz yz

y2 2xy

C4v

2C4

C42

2v

2d

A1
A2
B1
B2
E

1
1
1
1
2

1
1
1
1
0

1
1
1
1
2

1
1
1
1
0

1
1
1
1
0

x2

y2; z2

Rz
x2
xy

y2

xy
xz yz

R x Ry

Note: The v planes in C4v coincide with the xz and yz planes.

D4h

2C4

C42

2C2

2C2

A1g
A2g
B1g
B2g
Eg
A1u
A2u
B1u
B2u
Eu

1
1
1
1
2
1
1
1
1
2

1
1
1
1
0
1
1
1
1
0

1
1
1
1
2
1
1
1
1
2

1
1
1
1
0
1
1
1
1
0

1
1
1
1
0
1
1
1
1
0

i 2S4
1
1
1
1
2
1
1
1
1
2

2v

2d

1
1
1
1
2
1
1
1
1
2

1
1
1
1
0
1
1
1
1
0

1
1
1
1
0
1
1
1
1
0

1
1
1
1
0
1
1
1
1
0

x2

y2 ; z2

Rz
x2

y2

xy
xz yz

R x Ry
z

xy

Note: The C2 axes in D4h coincide with the x and y axes, and the v planes with the xz and yz planes.
1
2

Note that the quantities

C5v

A1
A2
E1
E2

1
1
2
2

D5

A1
A2
E1
E2

1
1
2
2

1
1

D5d

2C5 2C25 5C2

A1g
A2g
E1g
E2g
A1u
A2u
E1u
E2u

1
1
2
2
1
1
2
2

1 satisfy

2C5 2C25 5v
1
1

1
1

1
1
0
0

1
1

1
1

1
1

1
1

1
1
0
0

1
1
0
0
1
1
0
0

1
5

Rz
R x Ry

xy

x2
1
2

5
x2

z
xy

Rz
R x Ry
x2

i
1
1
2
2
1
1
2
2

and

1
1

1
1

1
1
0
0
1
1
0
0

y2 ; z2
xz yz
y2 2xy

1
y2 ; z2
xz yz
y2 2xy

2S310 2S10 5d
1
1

1
1

1.

x2

2C5 2C25 5C2

1
1

1
2

1
2

5
x2

Rz
Rx Ry
x2
z
xy

1
y2 ; z2
xz yz
y2 2xy

D5h

A1
A2
E1
E2
A1
A2
E1
E2

1
1
2
2
1
1
2
2

2C5 2C25 5C2 h

2S5 2S35 5v

1
1

1
1

1
1

1
1

1
1
0
0
1
1
0
0

1
1
2
2
1
1
2
2

1
1

1
1

1
1

1
1

C6v

2C6

2C62

C63

3v

3d

A1
A2
B1
B2
E1
E2

1
1
1
1
2
2

1
1
1
1
1
1

1
1
1
1
1
1

1
1
1
1
2
2

1
1
1
1
0
0

1
1
1
1
0
0

D6

2C6

2C62

C63

3C2

3C2

A1
A2
B1
B2
E1
E2

1
1
1
1
2
2

1
1
1
1
1
1

1
1
1
1
1
1

1
1
1
1
2
2

1
1
1
1
0
0

1
1
1
1
0
0

D6h

2C6

2C62

C63

3C2

3C2

A1g
A2g
B1g
B2g
E1g
E2g
A1u
A2u
B1u
B2u
E1u
E2u

1
1
1
1
2
2
1
1
1
1
2
2

1
1
1
1
1
1
1
1
1
1
1
1

1
1
1
1
1
1
1
1
1
1
1
1

1
1
1
1
2
2
1
1
1
1
2
2

1
1
1
1
0
0
1
1
1
1
0
0

1
1
1
1
0
0
1
1
1
1
0
0

1
2

1
1
0
0
1
1
0
0

x2

y2 ; z2

x2

y2 2xy

Rz
xy

z
Rx Ry

x2

xz yz

y2 ; z2

Rz

xy

R x Ry

Rz

xy

R x Ry

x2

xz yz
y2 2xy

x2

y2 ; z2

x2

i 2S3
1
1
1
1
2
2
1
1
1
1
2
2

1
1
1
1
1
1
1
1
1
1
1
1

xz yz
y2 2xy

2S6

3d

3v

1
1
1
1
1
1
1
1
1
1
1
1

1
1
1
1
2
2
1
1
1
1
2
2

1
1
1
1
0
0
1
1
1
1
0
0

1
1
1
1
0
0
1
1
1
1
0
0

x2

y2 ; z2

Rz

R x Ry
x2
z

xy

xz yz
y2 2xy

A1

1
1
1
3

E
T2

4C3 4C23 3C2

1

2
0

1
2

1
1
1
1

exp 2i 3

Cubic

x2

y2 z2
2
x2 y2
x2 2 y2
yz xz xy

z2
z2
xyz

R x Ry Rz

Td

8C3

3C2

6S4

6d

A1
A2
E
T1
T2

1
1
2
3
3

1
1
1
0
0

1
1
2
1
1

1
1
0
1
1

1
1
0
1
1

8C3

3C42

6C4

6C2

A1
A2
E
T1
T2

1
1
2
3
3

1
1
1
0
0

1
1
2
1
1

1
1
0
1
1

1
1
0
1
1

Oh

8C3

3C42

6C4

6C2

8S6

3h

6S4

6d

A1g
A2g
Eg
T1g
T2g
A1u
A2u
Eu
T1u
T2u

1
1
2
3
3
1
1
2
3
3

1
1
1
0
0
1
1
1
0
0

1
1
2
1
1
1
1
2
1
1

1
1
0
1
1
1
1
0
1
1

1
1
0
1
1
1
1
0
1
1

1
1
2
3
3
1
1
2
3
3

1
1
1
0
0
1
1
1
0
0

1
1
2
1
1
1
1
2
1
1

1
1
0
1
1
1
1
0
1
1

1
1
0
1
1
1
1
0
1
1

x2
2z2

y2

x2

y2

z2
3 x2

y2

R x Ry Rz
xyz

yz xz xy

x2
2z2
xyz

x2

y2
y2

z2
3 x2

y2

R x Ry Rz
xz xy yz

x2
2z2

y2

x2

z2

y2

3 x2

y2

R x Ry Rz
xz xy yz

xyz

Icosahedral
Ih

Ag
T1g
T2g
Gg

1
3
3
4

1
0
0
1

1
1
1
0

1
3
3
4

1
0
0
1

1
1
1
0

Hg

Au
T1u
T2u
Gu
Hu

1
3
3
4
5

1
0

1
0

1
0
0
1
1

1
1
1
0
1

1
3
3
4
5

1
0

1
0

1
0
0
1
1

1
1
1
0
1

12C5 12C25 20C3 15C2

12S310 12S10 20S6 15

10

1
2

5
x2

1
y2

z2

R x Ry Rz

1
12
1
2

xyz

2z2

x2

x2

y2

y2 xz xy yz

Cv
A1
A2
E1
E2
E3

Dh

2Cz

1
1
2
2
2

1
1
2 cos
2 cos2
2 cos3

2Cz

v
1
1
0
0
0

x2

z
xy

Rz
R x Ry
x2

2Sz

Linear

y2 ; z2
xz yz
y2 2xy

C2

g
g
g
g
g

A1g
A2g
E1g
E2g
E3g

1
1
2
2
2

1
1
2 cos
2 cos2
2 cos3

1
1
0
0
0

1
1
2
2
2

1
1
2 cos
2 cos 2
2 cos 3

1
1
0
0
0

u
u
u
u
u

A1u
A2u
E1u
E2u
E3u

1
1
2
2
2

1
1
2 cos
2 cos2
2 cos3

1
1
0
0
0

1
1
2
2
2

1
1
2 cos
2 cos 2
2 cos 3

1
1
0
0
0

x2

y2 ; z2

Rz
R x Ry

xz yz
y2 2xy

x2

z
xy

Selected tables for descent in symmetry

C2v

C2

Cs
xz

Cs
E

D3h

C3v

A
A

A
A

A
A

A1
A2

A1
A2

B1
B2

B
B

A
A

A
A

E
A1

E
A2

A2
E

A1
E

C2v

xyz

xzy

g
g

A1
B1

g
g

A2
A1

B2
B1

yz

A1
A2

Dh

C2v

yz

A1
B2
A1

B2
A2
B1

A2

B1

Cs

Cs

E h

E v

A
A

A
A

2A
A

A
2A

A
A

O3

Oh

Td

Sg

A1g

A1

Pg
Dg

T1g
Eg T2g

T1

Fg
Gg

A2g
A1g

T1g T2g
Eg T1g T2g

E
A2
A1

B2

Su

A1u

A2

A2
B1

T1u
Eu T2u

T2

A1

Pu
Du

A2

B2

11

A2u
A1u

T1u T2u
Eu T1u T2u

A1
A2

T2
T1

u
u

T2

T1
T2

T2
T1

Fu
Gu

A
A

T1
T2

T1

Reduction of a representation
If

a1

a2

For products of Ei with E j in the axial groups the rules

are complicated. If there is only one E representation,
apart from g u or
labels, it should be considered as E1 .
We need the order n of the principal axis, which is usually
obvious e.g. n 5 for D5h but for Dmd with m even,
n 2m (because Dmd has an S2m axis when m is even).
a For Ei Ei :

an , then
1
k R * R
h
R

ak

where R is the character of the operation R in the representation , k R is the character of the operation R in
the representation k , and h is the number of elements in
the group.

(i) If E2i exists, then

Ei

Projection operators
k

Ei

Ei

(i) If Ei

Generally,

Ei
R

(ii) If 2 i

n then

A1

A2

B1

B2

Ei

A1

A2

E 2i

E j with i

j:

exists, then
Ej

Ei

Ei

and if the resulting representation is reducible it can be reduced in the usual way. Alternatively the following rules
can be applied.
Treat g u and
symmetry separately. For groups with
an inversion centre,
g

Ei

b For Ei

Direct Products

E2i

(iii) Otherwise

The projected function P k f obtained by applying P k to

any function f is either zero or a component of a basis for
representation k .

A2

is

nk
k R *R
h
R

A1

(ii) Otherwise, if 4i

The projection operator for representation

Ei

and g

Ei

Ei

A2

T1

T2

T1

T1

T1

T2

T2

A1

T1

T2

A2

T1

B1

B2

Ej

Ei

Ei

j n

Examples
For E E in C4v : there is only one E representation, so
treat it as E1 . Rule a(i) doesnt apply, because E2 doesnt
exist, but a(ii) applies, so E E A1 A2 B1 B2 .
For E1g E2u in D5d , note first that g u u. Then we
need E1 E2, for which rule b(iii) applies, with n 5, so
the result is E1g E2u E1u E2u.

Direct products involving nondegenerate representations are easily worked out from the character table. The
product of any A or B with any E is an E, and the product
of any A or B with any T is a T .
In the cubic groups Td , O and Oh ,
A1

Ei

If there is only one A representation, apart from g u or

labels, read A1 and A2 above as A; similarly for B.

and

Ej

n, then

(iii) Otherwise

For groups with a horizontal plane h but no inversion centre, single and double primes, and , are used to denote
symmetry and antisymmetry with respect to h . Then

Antisymmetrized Squares
T2
E

T1

The antisymmetric component of E E or Ei Ei is always A2 . In the cubic groups, the antisymmetric part of
T1 T1 and T2 T2 is T1 .

T2

T2

12

Cv

No
Linear?

Yes

i?

No

C1

Yes

Cs

Yes

Ci

?
Dh

Yes
No

No

Are there any Cn proper

rotation axes, with n 2?

No

i?

Yes
Find the order n of the highest-order
proper rotation axis Cn.

No

Is there more than one such axis?

nC2 Cn?

Yes
Value of n?
5 (6C5)

No

Yes

4 (3C4)

3 (4C3)

nv?

2 (3C2)

No

Yes

Cnv

i?
No

Yes

h?
Ih

I
No

i?

i?
Yes

Oh

h?
No

Yes

Cnh
No

Yes

nd?

?
No

Yes

Th

Td

Yes

No

Yes

Dnh

Dnd

S2n Cn?
No

Dn

Yes

S2n

No

Cn
A.J.S. 1991

13

Space Groups
General Equivalent Positions (GEPs) and Special Equivalent Positions (SEPs)
Space group P21

GEPs:
xn

1
2

yn

xn

1
2

yn

1
2

zn

xn

1
2
0 12
1 1
2 2
1
2 0

1
2

yn

1
2

zn

1
2

2 @ xn yn zn

zn

SEPs:
None

Space group P21 /c

GEPs:
4 @ xn yn zn

1
2

yn

1
2

zn

xn

yn

zn

SEPs:
4 pairs:
2 @ 0 0 0 and 0
2@ 0 0
2@
2@

1
2 0
1 1
2 2

1
2

and

0 and
0 and

0
1
2
1
2

Space group P21 21 21

GEPs:
4 @ xn yn zn

xn

1
2

xn

SEPs:
None

14

1
2

yn

zn

1
2

xn

yn

1
2

zn

Parameters for selected magnetic nuclei*

isotope

natural abundance (%)

spin, I

100

1
2

1.5 102

1
2

Li

93

3
2

10

20

11

80

3
2

13

1
2

14

100

15

0.4

1
2

17

3.7 102

5
2

100

1
2

Na

100

3
2

100

5
2

1
2

31

100

1
2

51

100

7
2

57

Fe

1
2

77

1
2

103

Rh

100

1
2

107

Ag

52

1
2

109

48

1
2

12

1
2

119

Sn

1
2

129

Xe

26

1
2

195

Pt

34

1
2

203

Tl

30

1
2

205

Tl

70

1
2

207

Pb

23

1
2

H
H

Li
B
B

N
O

19
23

27

Al

29

Si

Se

Ag

113

Cd

*The list is not exhaustive.

15

O
H3 N

Amino acids

Name

Three-letter code

Single-letter code

Side chain, R =

Serine

Ser

CH2 OH

Threonine

Thr

CH(CH3 )OH

Cysteine

Cys

CH2 SH

Methionine

Met

CH2 CH2 SMe

Aspartic acid

Asp

CH2 COO

Asparagine

Asn

CH2 CONH2

Glutamic acid

Glu

CH2 CH2 COO

Glutamine

Gln

CH2 CH2 CONH2

Lysine

Lys

CH2 CH2 CH2 CH2 NH3

Arginine

Arg

CH2 CH2 CH2 NH

Glycine

Gly

Alanine

Ala

Me

Leucine

Leu

CH2 CHMe2

Isoleucine

Ile

CH(Me)CH2 Me

Valine

Val

CHMe2

Histidine

His

H
N

CH2

N
CH2

Phenylalanine

Phe

F
CH2

Tyrosine

Tyr

Y
OH
CH2

Tryptophan

Trp

W
N
H
H H

Proline*

Pro

COO
H

*For proline the complete structure of the amino acid is shown.

16

NH2
NH2 +

Nucleotide bases
Name

Abbreviation

Structure
O

Guanine

NH

NH2

NH2

Adenine

N
NH2

Cytosine

C
N

O
Me

Thymine

NH

T
N

Uracil

NH

U
N

17