suppmat1.doc 39KB Jun 05 2011 09:30:52 PM
Supplementary Material for "Improved Intermolecular Force Field for Crystalline
Oxohydrocarbons Including O-H...O Hydrogen Bonding", by Donald E. Williams
Note: Crystal structure reference codes are those assigned in the CSD file (ref. 36). Full names of
the molecules and atomic connectivity formulas can be displayed using computer software supplied with
the CSD file.
Table I. Crystal structure training set data.
crystal
structure
space
molec pack deg
MEP
relaxed structure fit
formula
group
Z symm group free
T
fit
a b c
rot
notes
-------------------------------------------------------------------------------------------------------------------------------------------------Class A. O(1) potential.
dufbov10 C2H4O
P21/n
4
1
P21/n 10 150 2.7 0.1 1.9 0.3
0.1
3.8
civxio10 C3H6O
Pnam
4
m
Pna21
6
90
1.4 1.9 2.8 0.8
2.0
toxocn
C4H8O4
C2/c
4
2
Cc
6
2.2 -0.7 -1.7 0.0
-0.9
0.2
a
oxboct
C5H8O3
P21/c
4
1
P21/c 10 155 2.2 1.2 0.8 1.0
0.0
1.8
ptoxec
C5H10O5
Pbcn
4
2
P21/n
5
1.6 -2.3 2.5 0.9
1.9
tanmat
C6H8O3
P41212 4
2
P41
4
173 2.6 1.2 1.2 0.0
b
nunlaj
C7H12O4
Pbcn
4
2
P21/n
5
1.4 -1.0 0.0 0.4
0.8
segbub
C7H12O4
P21/c
4
1
P21/c 10
1.1 -1.3 0.2 -1.3
-1.7
3.5
bephot
C8H10O5
P212121 4
1
P212121 9
2.1 -0.3 -0.7 1.9
2.8
bisliy
C8H12O3
C2/c
8
1
C2/c
10
1.9 -0.2 -2.6 0.2
-0.3
1.6
nugluw
C8H16O4
C2/c
4
2
Cc
6
203 2.1 -1.1 -0.2 0.5
1.3
0.7
toxcdp
C8H16O4
P1_
1
1_
P1
9
123 1.5 1.7 -0.1 -0.9 1.0 0.5 -0.5
2.6
dubguc
C9H10O2
Pnma
4
m
P212121 6
203 2.1 0.6 -0.5 -1.0
1.2
jaczui
C10H18O6 P21/n
2
1_
P21
7
167 1.4 -1.6 0.5 0.3
0.3
2.0
c
kixris
C10H16O3 P21/n
4
1_
P21/n 10 193 1.3 -2.3 -2.2 -1.8
-3.1
3.2
mdxtcu
C10H12O3 P21/c
4
1
P21/c 10
2.7 -0.7 -0.3 -0.7
1.3
0.9
pewmin
C10H18O3 P21/a
4
1
P21/a 10 143 1.0 -0.1 1.2 -0.4
-0.6
1.4
tmexoc
C10H16O4 P21/c
2
1_
P21
7
1.7 -1.8 1.3 -1.7
-0.6
2.7
tmxben
C10H14O4 P42/n
4
1_
1.9
toxstd
C10H16O4 P21/c
2
1_
0.7
txctdd
C10H16O4 P21/c
2
1_
2.0
vexpuj
C10H8O2
P21/n
4
1_
3.8
Class B. O(2) potential.
CO2
CO2
Pa3_
4
3_
cimnuh
C5H2O3
P41212 4
2
b
acetph
C8H8O
P21/n
4
1
1.8
dcpedo
C8H12O2
P21/n
2
1_
3.2
noywaz
C8H8O2
C2/c
4
2
0.7
Class C. O(1) and O(2) potentials.
bahsuy
C3H6O2
P21/n
4
1
2.7
fowbau
C5H4O3
P21/m
2
m
2.4
wikcau
C5H4O2
Pna21
4
1
5.3
dednef
C6H8O4
Pbca
8
1
1.0
txbnon
C6H8O4
P21/c
4
1
2.1
bisloe
C7H6O3
P21/c
4
1
1.9
enxbco
C7H8O3
P21/c
4
1
1.0
edmdxo
C8H12O4
P212121 4
1
3.9
giktup
C8H6O5
P21/c
4
1
3.6
juvkam
C8H8O2
Pbca
8
1
2.5
oxhepa01 C8H6O4
P212121 4
1
2.9
phthao
C8H4O3
Pna21
4
1
1.0
sefpic
C8H12O5
P212121 4
1
2.6
surcen
C8H12O4
P21/n
4
1_
1.1
surcir
C8H12O4
P21/c
4
1
0.8
Class D. H(2), O(1) and/or O(2) potentials.
meryol03 C4H10O4
I41/a
4
1_
1.5
d
abinor01 C5H10O5
P21/c
4
1
1.6
d
arabol
C5H12O5
Pna21
4
1
1.8
42
5
1.2
-0.8 -0.8 2.9
P21
7
1.7
0.1 -0.8 -1.2
0.1
P21
7
1.5
0.8 -3.0 -0.4
-0.2
P21/n
10
3.7
0.4 -0.3 0.1
0.9
3_
P41
1
4
0
1.4
2.7
0.9
P21/n
10
154
1.4
2.8 -0.6 -1.6
-0.2
P21
7
1.7
-0.2 -2.9 -1.0
1.6
Cc
6
223
1.8
-1.4 1.4 -0.6
-1.0
P21/n
10
145
1.7
-0.7 1.3
0.9
0.4
P21
7
2.7
0.0 -0.1 -1.7
1.9
Pna21
8
2.5
2.2 -2.0 1.7
Pbca
9
2.1
-0.8 -2.3 0.6
P21/c
10
2.3
0.5 -1.1 -0.7
1.2
P21/c
10
2.9
0.7
0.6
-1.8
P21/c
10
2.2
0.6 -0.1 -1.0
1.5
P212121 9
1.7
-1.0 -1.3 -2.7
P21/c
10
2.8
-0.6 0.2
Pbca
9
2.0
-0.7 1.0 -2.0
P212121 9
3.0
0.3 -0.3 -1.2
Pna21
1.9
-1.3 0.8 -2.7
1.4
-0.3 1.0 -0.7
150
8
P212121 9
90
1.6
0.9
1.7
1.6
1.6
2.4
1.6
1.4
P21/n
10
1.6
-1.5 -0.9 0.6
2.0
P21/c
10
1.7
-2.4 -1.5 0.5
-1.2
I41
5
2.9
0.1
0.1
2.7
P21/c
10
3.2
0.7
0.0
1.1
Pna21
8
2.3
-1.2 1.9
0.1
23
-1.1
aralac
lyxose01
peryto10
vozmay
xylose03
ahglpy01
ahidit
alitol01
amanof
angulf
bddigx
bdglos01
bomkuj
cekpir
celtui
cokbin
dachiy
dlmant
dmantl07
duhjul
epinos
facrik05
fopkok
fructo02
glchnl
glucit01
glucsa04
glucsa10
C5H8O5
1.5
C5H10O5
2.2
C5H12O4
0.2
C15H12O5
1.0,1.6
C5H10O5
3.2
C6H10O5
2.1
C6H12O5
1.3
C6H14O6
2.3
C6H10O5
1.5
C6H18O6
2.3
C6H12O4
3.6
C6H12O6
1.3
C6H14O3
1.5
C6H10O4
0.5
C6H12O5
1.2
C6H12O6
1.7
C6H12O5
0.4
C6H14O6
1.0
C6H14O6
3.6
C6H12O5
0.7
C6H12O6
1.2
C6H8O2
6.9
C6H12O6
1.4
C6H12O6
1.9
C6H8O4
3.5
C6H14O6
0.4
C6H12O6
1.9
C6H12O6
3.0
P212121
4
1
P212121 9
3.2
-0.3 0.7
P212121
d
I4_
d
P1
e
P212121
d
P212121
4
1
P212121 9
2.7
2.1 -1.1 0.7
4_
2
I1
3
2.3
-0.4 -0.4 -1.6
2
1
P1
15
2.1
0.4 -0.1 0.0 -0.7 0.8 -0.7
4
1
P212121 9
2.9
0.8
4
1
P212121 9
2.7
-0.2 1.1
0.7
P21
2
1
P21
8
2.5
-0.1 0.7
0.7
0.5
P21/c
2
1_
P21
7
2.4
-0.2 -1.9 1.7
1.6
P212121
4
1
P212121 9
3.0
1.8 -0.9 1.0
P212121
4
1
P212121 9
2.5
0.5 -1.0 0.7
P212121
4
1
P212121 9
2.4
0.0 -0.4 -1.9
P212121
4
1
P212121 9
3.1
2.9 -0.7 0.0
P21/c
4
1
P21/c
1.3
-1.1 -0.1 0.2
P212121
4
1
P212121 9
2.5
2.2
P21
2
1
P21
8
2.6
0.6 -2.1 1.8
P21
2
1
P21
8
2.7
0.3 -1.0 0.5
P21
2
1
P21
8
2.7
-1.8 -0.3 1.6
Pna21
4
1
Pna21
8
2.2
-0.2 2.1
P212121
4
1
P212121 9
2.8
-0.8 1,0 -0.7
P212121
4
1
P212121 9
2.6
0.0
P21/c
4
1
P21/c
10
3.1
2.0 -0.1 -0.3
0.7
P21/c
4
1
P21/c
10
1.7
-1.0 1.4
0.1
-4.1
P21
2
1
P21
8
2.5
-1.6 1.4 -0.5
-1.2
P212121
d
P212121
4
1
P212121 9
3.0
-0.8 0.5 -0.9
4
1
P212121 9
2.1
-1.0 -2.1 1.1
P212121
d
P212121
4
1
P212121 9
3.0
0.9
0.1
0.7
4
1
P212121 9
2.6
-2.1 2.7
0.9
P212121
4
1
P212121 9
2.6
0.5 -0.6 0.5
10
100
123
213
95
0.4
2.2 -1.3
0.9
1.8 -1.2
0.7
-0.2
1.7
0.1
1.2
glulac10
C6H10O6
2.2
gulono10 C6H10O6
1.6
hyprcx
C6H8O5
1.6
iascor10
C6H8O6
2.1
jojzox
C6H14O6
2.5
lascac10
C6H8O6
0.9,1.6
malara10 C6H12O5
0.7
mblara10 C6H12O5
2.4
mblarb
C6H12O5
2.2
mdribp02 C6H12O5
1.7
muinos
C6H12O6
0.6
mxlpyr
C6H12O5
1.9,5.6
povsey
C6H12O2
1.6,2.6
resora13
C6H6O2
2.3
ruwbiu
C6H12O5
2.4
safxom
C6H10O5
3.3
safyaz
C6H10O5
1.6
safyed
C6H10O5
2.2
vomxea
C6H14O6
0.5
vucceb
C6H10O4
1.7
xylobm01 C6H12O5
1.6
yodsal
C6H10O5
3.6
yodsep
C6H10O6
3.0
yodsit
C6H10O5
1.2
yosraz
C6H8O6
0.4
yuyguu
C6H8O4
2.6
yuyhab
C6H8O4
2.8
zowjaw
C6H12O5
1.4,1.9
P212121
4
1
P212121 9
2.6
-1.7 1.6
1.0
P212121
4
1
P212121 9
3.6
-0.4 1.1
0.2
P21/c
4
1
P21/c
10
2.4
-1.0 2.4 -0.5
0.6
P21
2
1
P21
9
2.2
1.4
3.0
-0.5
P21
2
1
P21
9
2.6
2.1 -0.6 0.8
2.0
P21
e
P212121
4
1
P21
15
2.9
-0.6 2.1
1.5
-0.6
4
1
P212121 9
2.3
0.0
0.6
P212121
4
1
P212121 9
2.7
0.2 -1.8 2.0
P212121
4
1
P212121 9
2.6
-0.3 -0.3 1.5
P212121
d
P21/c
4
1
P212121 9
2.4
-0.2 -1.0 0.9
4
1
P21/c
10
2.2
0.7
0.1
-0.1
P21
e
P21/c
f
Pna21
d
P212121
4
1
P21
15
2.3
-0.6 -0.4 0.2
1.0
6
1,1_
P21/c
13
1.4
0.3 -0.5 -0.6
0.0
4
1
Pna21
8
1.8
-1.1 2.2 -0.5
4
1
P212121 9
2.6
0.3 -1.0 2.3
P21
2
1
P21
8
2.9
-1.2 0.0
P212121
4
1
P212121 9
3.2
0.5
P212121
4
1
P212121 9
2.4
0.8 -0.2 0.2
P21/n
4
1
P21/n
10
3.2
-0.1 -0.1 0.3
P212121
4
1
P212121 9
2.5
-1.1 -0.1 1.7
P21
4
1
P21
8
1.9
0.6 -2.4 0.3
P212121
4
1
P212121 9
3.0
0.7
P212121
4
1
P212121 9
3.1
1.2 -0.1 0.0
P212121
4
1
P212121 9
2.3
-0.7 -0.5 1.0
P213
12
1
P213
7
3.0
0.3
P21
2
1
P21
8
2.6
-0.5 -0.1 -0.2
P1
1
1
P1
9
2.4
-1.5 1.5 -1.9 -0.1 0.8
P212121
e
4
1
P212121 15
2.5
0.6 -0.2 -0.2
2.0
0.4
0.8
1.5
0.6
1.3 -0.4
0.0
0.3
-0.4
-0.3
0.5
0.3
0.5
2.3
Class E. H(3), O(1) and/or O(2) potentials.
dglyac
C4H6O5
C2/c
2
2
2.6
sucacb03 C4H6O4
P21/c
2
1_
4.0
d
cotpac
C5H6O5
P21/c
4
1
1.8
cprdca
C5H6O4
P1_
4
1
0.5,0.7
e
fojrax
C5H6O4
P21/n
4
1
5.8
mesucc
C5H8O4
P21/a
4
1
2.4
cbudcx
C6H6O4
Cc
4
1
2.8
cbutca01 C6H8O4
P21/c
4
1
3.0
lezhut
C6H8O2
C2/c
8
1
1.1
telzoz
C6H6O6
Pbca
8
1
1.7
benzac08 C7H6O2
P21/c
4
1
1.9
d
cokbaf
C8H12O4
P1_
2
1
0.7
hesxos
C8H14O3
P1_
2
1
2.7
subrac03 C8H14O4
P21/c
2
1
3.4
d
tehmuo
C8H10O2
P21/c
4
1
1.8
wejhuo
C8H10O2
Pbca
8
1
3.2
zzzmly01 C8H8O2
P21/a
4
1
2.6
Class F. H)2), H(3), O(1) and O(2) potentials.
dlmalc11 C4H6O5
P21/c
4
1
4.4
tartac04
C4H6O6
P21
2
1
1.3
bippev
C5H6O6
P1
1
1
2.3
pevver
C5H10O4
P31
3
1
2.5
g
vonyus
C5H8O7
P21
2
1
2.0
bivtuv
C6H10O8
P1_
1
1_
3.0
Cc
6
1.7
0.0 -0.8 -0.1
1.5
P21
7
2.0
-1.9 1.6
0.3
-2.4
P21/c
10
1,7
-2.4 -0.6 0.7
1.4
P1_
18
1.7
-1.3 0.3 -1.3 0.5 -0.0 0.0
P21/n
10
2.1
-1.9 1.8 -1.2
4.2
P21/a
10
1.8
-1.7 -1.5 -0.4
0.4
Cc
8
1.8
3.0 -1.8 -1.7
-0.0
P21/c
10
20
1.6
1.9 -1.3 -0.4
0.9
C2/c
10
150
1.5
-0.8 -1.2 0.8
1.0
Pbca
9
150
2.2
2.3 -0.5 -0.6
P21/c
10
50
1.7
1.1
P1_
12
1.5
-1.9 0.8 -2.6 0.1
P1_
12
1.4
-0.5 -2.4 -2.6 0.7 -0.9 1.9
P21
7
123
1.4
-1.3 0.8
2.7
3.0
P21/c
10
100
1.8
0.9
0.8
1.7
1.4
Pbca
9
143
1.6
1.1
0.9 -0.4
P21/a
10
1.9
-2.4 -2.2 -1.9
1.2
P21/c
10
2.3
-1.3 -0.8 -1.9
0.9
P21
8
2.6
-1.2 -0.7 0.8
0.0
P1
9
2.5
1.9
P31
7
2.0
-0.2 -0.2 -0.3
P21
8
2.9
-1.5 -0.6 -1.3
-1.2
P1
9
2.8
2.7
0.0
77
123
126
a. Ring center site charge included.
b. Permitted translation and rotation about diagonal twofold was not varied.
c. Molecule contains peroxy rings.
d. Structure determined by neutron diffraction.
e. Z'=2
f. Z'=1.5
g. Permitted trigonal cell angle was not varied.
0.1
0.7
2.2
0.1
1.9
1.0
0.4
0.6 -0.7 -1.6
1.7 -0.8 -1.9 5.0
Oxohydrocarbons Including O-H...O Hydrogen Bonding", by Donald E. Williams
Note: Crystal structure reference codes are those assigned in the CSD file (ref. 36). Full names of
the molecules and atomic connectivity formulas can be displayed using computer software supplied with
the CSD file.
Table I. Crystal structure training set data.
crystal
structure
space
molec pack deg
MEP
relaxed structure fit
formula
group
Z symm group free
T
fit
a b c
rot
notes
-------------------------------------------------------------------------------------------------------------------------------------------------Class A. O(1) potential.
dufbov10 C2H4O
P21/n
4
1
P21/n 10 150 2.7 0.1 1.9 0.3
0.1
3.8
civxio10 C3H6O
Pnam
4
m
Pna21
6
90
1.4 1.9 2.8 0.8
2.0
toxocn
C4H8O4
C2/c
4
2
Cc
6
2.2 -0.7 -1.7 0.0
-0.9
0.2
a
oxboct
C5H8O3
P21/c
4
1
P21/c 10 155 2.2 1.2 0.8 1.0
0.0
1.8
ptoxec
C5H10O5
Pbcn
4
2
P21/n
5
1.6 -2.3 2.5 0.9
1.9
tanmat
C6H8O3
P41212 4
2
P41
4
173 2.6 1.2 1.2 0.0
b
nunlaj
C7H12O4
Pbcn
4
2
P21/n
5
1.4 -1.0 0.0 0.4
0.8
segbub
C7H12O4
P21/c
4
1
P21/c 10
1.1 -1.3 0.2 -1.3
-1.7
3.5
bephot
C8H10O5
P212121 4
1
P212121 9
2.1 -0.3 -0.7 1.9
2.8
bisliy
C8H12O3
C2/c
8
1
C2/c
10
1.9 -0.2 -2.6 0.2
-0.3
1.6
nugluw
C8H16O4
C2/c
4
2
Cc
6
203 2.1 -1.1 -0.2 0.5
1.3
0.7
toxcdp
C8H16O4
P1_
1
1_
P1
9
123 1.5 1.7 -0.1 -0.9 1.0 0.5 -0.5
2.6
dubguc
C9H10O2
Pnma
4
m
P212121 6
203 2.1 0.6 -0.5 -1.0
1.2
jaczui
C10H18O6 P21/n
2
1_
P21
7
167 1.4 -1.6 0.5 0.3
0.3
2.0
c
kixris
C10H16O3 P21/n
4
1_
P21/n 10 193 1.3 -2.3 -2.2 -1.8
-3.1
3.2
mdxtcu
C10H12O3 P21/c
4
1
P21/c 10
2.7 -0.7 -0.3 -0.7
1.3
0.9
pewmin
C10H18O3 P21/a
4
1
P21/a 10 143 1.0 -0.1 1.2 -0.4
-0.6
1.4
tmexoc
C10H16O4 P21/c
2
1_
P21
7
1.7 -1.8 1.3 -1.7
-0.6
2.7
tmxben
C10H14O4 P42/n
4
1_
1.9
toxstd
C10H16O4 P21/c
2
1_
0.7
txctdd
C10H16O4 P21/c
2
1_
2.0
vexpuj
C10H8O2
P21/n
4
1_
3.8
Class B. O(2) potential.
CO2
CO2
Pa3_
4
3_
cimnuh
C5H2O3
P41212 4
2
b
acetph
C8H8O
P21/n
4
1
1.8
dcpedo
C8H12O2
P21/n
2
1_
3.2
noywaz
C8H8O2
C2/c
4
2
0.7
Class C. O(1) and O(2) potentials.
bahsuy
C3H6O2
P21/n
4
1
2.7
fowbau
C5H4O3
P21/m
2
m
2.4
wikcau
C5H4O2
Pna21
4
1
5.3
dednef
C6H8O4
Pbca
8
1
1.0
txbnon
C6H8O4
P21/c
4
1
2.1
bisloe
C7H6O3
P21/c
4
1
1.9
enxbco
C7H8O3
P21/c
4
1
1.0
edmdxo
C8H12O4
P212121 4
1
3.9
giktup
C8H6O5
P21/c
4
1
3.6
juvkam
C8H8O2
Pbca
8
1
2.5
oxhepa01 C8H6O4
P212121 4
1
2.9
phthao
C8H4O3
Pna21
4
1
1.0
sefpic
C8H12O5
P212121 4
1
2.6
surcen
C8H12O4
P21/n
4
1_
1.1
surcir
C8H12O4
P21/c
4
1
0.8
Class D. H(2), O(1) and/or O(2) potentials.
meryol03 C4H10O4
I41/a
4
1_
1.5
d
abinor01 C5H10O5
P21/c
4
1
1.6
d
arabol
C5H12O5
Pna21
4
1
1.8
42
5
1.2
-0.8 -0.8 2.9
P21
7
1.7
0.1 -0.8 -1.2
0.1
P21
7
1.5
0.8 -3.0 -0.4
-0.2
P21/n
10
3.7
0.4 -0.3 0.1
0.9
3_
P41
1
4
0
1.4
2.7
0.9
P21/n
10
154
1.4
2.8 -0.6 -1.6
-0.2
P21
7
1.7
-0.2 -2.9 -1.0
1.6
Cc
6
223
1.8
-1.4 1.4 -0.6
-1.0
P21/n
10
145
1.7
-0.7 1.3
0.9
0.4
P21
7
2.7
0.0 -0.1 -1.7
1.9
Pna21
8
2.5
2.2 -2.0 1.7
Pbca
9
2.1
-0.8 -2.3 0.6
P21/c
10
2.3
0.5 -1.1 -0.7
1.2
P21/c
10
2.9
0.7
0.6
-1.8
P21/c
10
2.2
0.6 -0.1 -1.0
1.5
P212121 9
1.7
-1.0 -1.3 -2.7
P21/c
10
2.8
-0.6 0.2
Pbca
9
2.0
-0.7 1.0 -2.0
P212121 9
3.0
0.3 -0.3 -1.2
Pna21
1.9
-1.3 0.8 -2.7
1.4
-0.3 1.0 -0.7
150
8
P212121 9
90
1.6
0.9
1.7
1.6
1.6
2.4
1.6
1.4
P21/n
10
1.6
-1.5 -0.9 0.6
2.0
P21/c
10
1.7
-2.4 -1.5 0.5
-1.2
I41
5
2.9
0.1
0.1
2.7
P21/c
10
3.2
0.7
0.0
1.1
Pna21
8
2.3
-1.2 1.9
0.1
23
-1.1
aralac
lyxose01
peryto10
vozmay
xylose03
ahglpy01
ahidit
alitol01
amanof
angulf
bddigx
bdglos01
bomkuj
cekpir
celtui
cokbin
dachiy
dlmant
dmantl07
duhjul
epinos
facrik05
fopkok
fructo02
glchnl
glucit01
glucsa04
glucsa10
C5H8O5
1.5
C5H10O5
2.2
C5H12O4
0.2
C15H12O5
1.0,1.6
C5H10O5
3.2
C6H10O5
2.1
C6H12O5
1.3
C6H14O6
2.3
C6H10O5
1.5
C6H18O6
2.3
C6H12O4
3.6
C6H12O6
1.3
C6H14O3
1.5
C6H10O4
0.5
C6H12O5
1.2
C6H12O6
1.7
C6H12O5
0.4
C6H14O6
1.0
C6H14O6
3.6
C6H12O5
0.7
C6H12O6
1.2
C6H8O2
6.9
C6H12O6
1.4
C6H12O6
1.9
C6H8O4
3.5
C6H14O6
0.4
C6H12O6
1.9
C6H12O6
3.0
P212121
4
1
P212121 9
3.2
-0.3 0.7
P212121
d
I4_
d
P1
e
P212121
d
P212121
4
1
P212121 9
2.7
2.1 -1.1 0.7
4_
2
I1
3
2.3
-0.4 -0.4 -1.6
2
1
P1
15
2.1
0.4 -0.1 0.0 -0.7 0.8 -0.7
4
1
P212121 9
2.9
0.8
4
1
P212121 9
2.7
-0.2 1.1
0.7
P21
2
1
P21
8
2.5
-0.1 0.7
0.7
0.5
P21/c
2
1_
P21
7
2.4
-0.2 -1.9 1.7
1.6
P212121
4
1
P212121 9
3.0
1.8 -0.9 1.0
P212121
4
1
P212121 9
2.5
0.5 -1.0 0.7
P212121
4
1
P212121 9
2.4
0.0 -0.4 -1.9
P212121
4
1
P212121 9
3.1
2.9 -0.7 0.0
P21/c
4
1
P21/c
1.3
-1.1 -0.1 0.2
P212121
4
1
P212121 9
2.5
2.2
P21
2
1
P21
8
2.6
0.6 -2.1 1.8
P21
2
1
P21
8
2.7
0.3 -1.0 0.5
P21
2
1
P21
8
2.7
-1.8 -0.3 1.6
Pna21
4
1
Pna21
8
2.2
-0.2 2.1
P212121
4
1
P212121 9
2.8
-0.8 1,0 -0.7
P212121
4
1
P212121 9
2.6
0.0
P21/c
4
1
P21/c
10
3.1
2.0 -0.1 -0.3
0.7
P21/c
4
1
P21/c
10
1.7
-1.0 1.4
0.1
-4.1
P21
2
1
P21
8
2.5
-1.6 1.4 -0.5
-1.2
P212121
d
P212121
4
1
P212121 9
3.0
-0.8 0.5 -0.9
4
1
P212121 9
2.1
-1.0 -2.1 1.1
P212121
d
P212121
4
1
P212121 9
3.0
0.9
0.1
0.7
4
1
P212121 9
2.6
-2.1 2.7
0.9
P212121
4
1
P212121 9
2.6
0.5 -0.6 0.5
10
100
123
213
95
0.4
2.2 -1.3
0.9
1.8 -1.2
0.7
-0.2
1.7
0.1
1.2
glulac10
C6H10O6
2.2
gulono10 C6H10O6
1.6
hyprcx
C6H8O5
1.6
iascor10
C6H8O6
2.1
jojzox
C6H14O6
2.5
lascac10
C6H8O6
0.9,1.6
malara10 C6H12O5
0.7
mblara10 C6H12O5
2.4
mblarb
C6H12O5
2.2
mdribp02 C6H12O5
1.7
muinos
C6H12O6
0.6
mxlpyr
C6H12O5
1.9,5.6
povsey
C6H12O2
1.6,2.6
resora13
C6H6O2
2.3
ruwbiu
C6H12O5
2.4
safxom
C6H10O5
3.3
safyaz
C6H10O5
1.6
safyed
C6H10O5
2.2
vomxea
C6H14O6
0.5
vucceb
C6H10O4
1.7
xylobm01 C6H12O5
1.6
yodsal
C6H10O5
3.6
yodsep
C6H10O6
3.0
yodsit
C6H10O5
1.2
yosraz
C6H8O6
0.4
yuyguu
C6H8O4
2.6
yuyhab
C6H8O4
2.8
zowjaw
C6H12O5
1.4,1.9
P212121
4
1
P212121 9
2.6
-1.7 1.6
1.0
P212121
4
1
P212121 9
3.6
-0.4 1.1
0.2
P21/c
4
1
P21/c
10
2.4
-1.0 2.4 -0.5
0.6
P21
2
1
P21
9
2.2
1.4
3.0
-0.5
P21
2
1
P21
9
2.6
2.1 -0.6 0.8
2.0
P21
e
P212121
4
1
P21
15
2.9
-0.6 2.1
1.5
-0.6
4
1
P212121 9
2.3
0.0
0.6
P212121
4
1
P212121 9
2.7
0.2 -1.8 2.0
P212121
4
1
P212121 9
2.6
-0.3 -0.3 1.5
P212121
d
P21/c
4
1
P212121 9
2.4
-0.2 -1.0 0.9
4
1
P21/c
10
2.2
0.7
0.1
-0.1
P21
e
P21/c
f
Pna21
d
P212121
4
1
P21
15
2.3
-0.6 -0.4 0.2
1.0
6
1,1_
P21/c
13
1.4
0.3 -0.5 -0.6
0.0
4
1
Pna21
8
1.8
-1.1 2.2 -0.5
4
1
P212121 9
2.6
0.3 -1.0 2.3
P21
2
1
P21
8
2.9
-1.2 0.0
P212121
4
1
P212121 9
3.2
0.5
P212121
4
1
P212121 9
2.4
0.8 -0.2 0.2
P21/n
4
1
P21/n
10
3.2
-0.1 -0.1 0.3
P212121
4
1
P212121 9
2.5
-1.1 -0.1 1.7
P21
4
1
P21
8
1.9
0.6 -2.4 0.3
P212121
4
1
P212121 9
3.0
0.7
P212121
4
1
P212121 9
3.1
1.2 -0.1 0.0
P212121
4
1
P212121 9
2.3
-0.7 -0.5 1.0
P213
12
1
P213
7
3.0
0.3
P21
2
1
P21
8
2.6
-0.5 -0.1 -0.2
P1
1
1
P1
9
2.4
-1.5 1.5 -1.9 -0.1 0.8
P212121
e
4
1
P212121 15
2.5
0.6 -0.2 -0.2
2.0
0.4
0.8
1.5
0.6
1.3 -0.4
0.0
0.3
-0.4
-0.3
0.5
0.3
0.5
2.3
Class E. H(3), O(1) and/or O(2) potentials.
dglyac
C4H6O5
C2/c
2
2
2.6
sucacb03 C4H6O4
P21/c
2
1_
4.0
d
cotpac
C5H6O5
P21/c
4
1
1.8
cprdca
C5H6O4
P1_
4
1
0.5,0.7
e
fojrax
C5H6O4
P21/n
4
1
5.8
mesucc
C5H8O4
P21/a
4
1
2.4
cbudcx
C6H6O4
Cc
4
1
2.8
cbutca01 C6H8O4
P21/c
4
1
3.0
lezhut
C6H8O2
C2/c
8
1
1.1
telzoz
C6H6O6
Pbca
8
1
1.7
benzac08 C7H6O2
P21/c
4
1
1.9
d
cokbaf
C8H12O4
P1_
2
1
0.7
hesxos
C8H14O3
P1_
2
1
2.7
subrac03 C8H14O4
P21/c
2
1
3.4
d
tehmuo
C8H10O2
P21/c
4
1
1.8
wejhuo
C8H10O2
Pbca
8
1
3.2
zzzmly01 C8H8O2
P21/a
4
1
2.6
Class F. H)2), H(3), O(1) and O(2) potentials.
dlmalc11 C4H6O5
P21/c
4
1
4.4
tartac04
C4H6O6
P21
2
1
1.3
bippev
C5H6O6
P1
1
1
2.3
pevver
C5H10O4
P31
3
1
2.5
g
vonyus
C5H8O7
P21
2
1
2.0
bivtuv
C6H10O8
P1_
1
1_
3.0
Cc
6
1.7
0.0 -0.8 -0.1
1.5
P21
7
2.0
-1.9 1.6
0.3
-2.4
P21/c
10
1,7
-2.4 -0.6 0.7
1.4
P1_
18
1.7
-1.3 0.3 -1.3 0.5 -0.0 0.0
P21/n
10
2.1
-1.9 1.8 -1.2
4.2
P21/a
10
1.8
-1.7 -1.5 -0.4
0.4
Cc
8
1.8
3.0 -1.8 -1.7
-0.0
P21/c
10
20
1.6
1.9 -1.3 -0.4
0.9
C2/c
10
150
1.5
-0.8 -1.2 0.8
1.0
Pbca
9
150
2.2
2.3 -0.5 -0.6
P21/c
10
50
1.7
1.1
P1_
12
1.5
-1.9 0.8 -2.6 0.1
P1_
12
1.4
-0.5 -2.4 -2.6 0.7 -0.9 1.9
P21
7
123
1.4
-1.3 0.8
2.7
3.0
P21/c
10
100
1.8
0.9
0.8
1.7
1.4
Pbca
9
143
1.6
1.1
0.9 -0.4
P21/a
10
1.9
-2.4 -2.2 -1.9
1.2
P21/c
10
2.3
-1.3 -0.8 -1.9
0.9
P21
8
2.6
-1.2 -0.7 0.8
0.0
P1
9
2.5
1.9
P31
7
2.0
-0.2 -0.2 -0.3
P21
8
2.9
-1.5 -0.6 -1.3
-1.2
P1
9
2.8
2.7
0.0
77
123
126
a. Ring center site charge included.
b. Permitted translation and rotation about diagonal twofold was not varied.
c. Molecule contains peroxy rings.
d. Structure determined by neutron diffraction.
e. Z'=2
f. Z'=1.5
g. Permitted trigonal cell angle was not varied.
0.1
0.7
2.2
0.1
1.9
1.0
0.4
0.6 -0.7 -1.6
1.7 -0.8 -1.9 5.0