Supplementary Material (ESI) for CrystEngComm
This journal is © The Royal Society of Chemistry 2001
Table 2 Survey of published crystal structure prediction studies
Molecule
/Name
/No. of known polymorphs
/Space group
/Z’ (Z)
/Program
/Year
/Reference
/Comment
/Aspirin
/1
/P21/c
/1 (4)
/PROMET
Polymorph Predictor /1995
1999 /1
2 / GL
/
Paracetamol
/3
/I: P21/c
II: PbcaIII: not determined /
1 (4)
1 (8) / Polymorph Predictor MOLPAK/DMAREL /1998
2001 /3
4 / G(I), L(II)G(I), L(II)
/
Allopurinol
/1
/P21/c
/1 (4)
/MOLPAK/DMAREL
/1997
/5
/G
/Estrone
/3
/P21
P212121P212121 /
2 (4)
1 (4)1 (4) /
Polymorph Predictor
/1996
/6
/ G, L, r(P212121)/
Progesterone
/2
/P212121
P212121 /1 (4)
1 (4) /Polymorph Predictor
/1999
/7
/G( r
L( r/
Prednisolone tert-butylacetate
/2
/ P212121+ not determined / 1 (4) / Polymorph Predictor / 1998 / 3 / L, r, p
/
Primidone
/2
/A: P21/c
B: Pbca /1 (4)
1 (8) /Polymorph Predictor
/1999
/ 7 / L(A), r, pL(B), r
/
Pigment red
/1
/P
/0.5 (1)
/Polymorph Predictor
/1993
/8
/L, p
/Quinacridone
/3
/not determined)
(not determined)P21/c
/0.5 (2)
/Polymorph Predictor
/1996
/6
/ G(pL(p, a
/
Indigo
/2
/A: P21/c
B: P21/c /0.5 (2)
0.5 (2) /MOLPAK/DMAREL
/1998
/9
/G(A)
L(B)
/ Yellow pigment '0137' / 1 / Pna21 / 1 (4) / CRYSCA / 1995 / 10 / G, a/
Pigment yellow 74
/1
/P
/1 (2)
/CRYSCA
/1999
/11
/G, r
/Formic acid
/1
/ Pna21 (chain) / 1 (4) /CRYSTALG
MOLPAK/DMAREL
/2000
2000
/12
13
/X
L
/Tetrolic acid
/2
/P (dimer)
P21(chain)
/1 (2)
1 (2) /PROMET
MOLPAK/DMAREL /1997
2000 /14
13 /L(), r
L()/
Acetic acid
/2
/I: Pna21 (chain)
II: P21/c (dimer, high pressure) /1 (4)
/Polymorph Predictor
Polymorph Predictor+ UPACK (systematic) /
1998
1998 /15
16 / L(I,II), pL(I,II)
/
Benzoic acid
/1
/ P21/c (dimer) / 1 (4) /MOLPAK/DMAREL
/2000
/13
/G
/Terephthalic acid
/2
/P
P /0.5 (1)
0.5 (1) /Polymorph Predictor
/1996
/6
/L (refine to either), X, p
/Bromoacetic acid
/2
/I: P21/c (dimer)
II: Pccn (dimer) /1 (4)
1 (4) /Polymorph Predictor
/1998
/15
/ X(I)/
Chloroacetic acid
/2
/P21/c (tetramer)
P21/c (dimer) /2 (8)
1 (4) /Polymorph Predictor
/1998
/15
/ L()/
Fluoroacetic acid
/1
/P21/c (dimer)
/1 (4)
/Polymorph Predictor
/1998
/15
/L
/Maleic anhydride
/1
/P212121
/1 (4)
/CRYSTALG
/2000
/ 12 / G/
Succinic anhydride
/1
/P212121
/1 (4)
/CRYSTALG
/2000
/ 12 / G/
Trimellitic anhydride
/1
/P212121
/1 (4)
/Polymorph Predictor
/1998
/17
/ L, p/
Benzene
/5
/I: Pbca
III: P21/c
(high pressure)
II: not determinedIV: not determined /
0.5 (4)
0.5 (2) /PMC
MPAMDCP
CRYSTALG
ICE9
MPA
Polymorph Predictor
UPACK (systematic)
CRYSTALG / 1984
–1989
1994–1995
1995
1995
1996
1996
1996
1996
1998
1998 /
18–22
23,2425
26
27
28
29
630
31 / G(I), L(III), L(II), a
Low pressure: G(I), L(III)
P < 1.4 GPa: G(I)
P > 1.4 GPa: G(III)
G(I), L(III)
G(I), L(III)
L(I)
M(I), M(III)
G(II), a
(0.5 GPa < P < 1.0 GPa) (special investigation for form II)
G(I), L(III)
G(I), L(III), II: a, p
G(I), L(III)/
4,5,6,7-Tetrahydro-2,8-di-isopropylidene-4,7-methano-2H-indene
/1
/P
/1 (2)
/PROMET
/1991
/32
/L, r
/9,10-Di-isopropylidene-tricyclo[4.3.0.12,5]deca-3,7-diene
/1
/P212121
/1 (4)
/PROMET
/1991
/32
/G
/1,4,7,10-Tetramethyl-dibenzo[a,e]cyclo-octene
/1
/P
/1 (2)
/PROMET
/1991
/32
/G
/1-Methyl-4-hexylbenzene
/1
/P
/1 (2)
/PROMET
/1991
/32
/L, r
/cis,cis-Dodecahydrotriptycene
/1
/P
/1 (2)
/PROMET
/1991
/32
/L, r
/1,3,5-Trineopentylbenzene
/1
/P
/1 (2)
/PROMET
/1991
/32
/X, r
/9-tert-Butyl-9-(9-fluorenyl)fluorene
/1
/P
/1 (2)
/PROMET
/1991
/32
/X, r
/[2.0.0](1,3)-Benzeno(1,8)-naphthaleno(1,3)-benzenophane
/1
/P
/1 (2)
/PROMET
/1991
/32
/X, r
/2,2-Dimethyl-3-(2-naphthyl)butane
/1
/P21
/1 (2)
/PROMET
/1991
/32
/X, r
/1-tert-Butyl-4-n-butylbenzene
/1
/Pc
/1 (2)
/PROMET
/1991
/32
/L, r
/9-(2-Methyl-1-naphthyl)-fluorene
/1
/P21/n
/1 (4)
/PROMET
/1991
/32
/L, r
/Dicyclohepta[de,ij]naphthalene
/1
/P21/c
/1 (4)
/PROMET
/1991
/32
/G
/3,4:5,6-Dibenzophenanthrene
/2
/P21/c
C2/c /1 (4)
1.5 (12) /PROMET
/1991
/32
/X(P21/c), r
/Bi(anthracene-9,10-dimethylene)
/1
/P21/c
/0.5 (2)
/PROMET
/1991
/32
/L, r
/9c-Methyl-9cH-cyclopenta[jk]fluorene
/1
/P212121
/1 (4)
/PROMET
/1991
/32
/X, r
/1,2-Diphenylbenzene
/1
/P212121
/1 (4)
/PROMET
/1991
/32
/L, r
/1,2-Diphenylcyclopentene
/1
/P21
/1 (2)
/PROMET
/1991
/32
/X
/3,11-Dimethylene-3a,4,6,7,10,10b-hexahydro-4,10a:7,10-dimethano-3H-cyclohept[e]indene (prediction prior to synthesis)
/0
/Unknown
/Unknown
/PROMET
/1991
/32
/a
/Ethene
/1
/P21/n
/0.5 (2)
/Polymorph Predictor
/1992
/33
/M
/Hexamethylbenzene
/1
/P
/0.5 (1)
/Polymorph Predictor
CRYSCA /1992
1994 /33
34 /M
G, r/
Bicyclohexylidene
/1
/P
/0.5 (1)
/ICE9
/1996
/27
/G
/Pentacene
/1
/P
/1 (2)
/ICE9
/1996
/27
/X
/Dibenz[a,h]anthracene
/2
/A: P21
B: Pcab /1 (2)
0.5 (4) /ICE9
/1996
/27
/L(A)
L(B)
/Trindan
/1
/P21/c
/1 (4)
/ICE9
/1996
/27
/L
/Pyrene
/1
/P21/a
/1 (4)
/ICE9
/1996
/27
/L
/Durene
/1
/P21/a
/0.5 (2)
/ICE9
/1996
/27
/L
/Naphthalene
/1
/P21/a
/0.5 (2)
/ICE9
/1996
/27
/L
/Anthracene
/1
/P21/a
/0.5 (2)
/ICE9
/1996
/27
/L
/Tetracene
/1
/P
/1 (2)
/ICE9
/1996
/27
/X
/Phenanthrene
/2
/P21
P21/c /1 (2)
1 (4) /ICE9
/1996
/27
/L(P21)
/Triphenylene
/1
/P212121
/1 (4)
/ICE9
/1996
/27
/L
/Perylene
/2
/P21/a
P21/c (not fully determined)
/1 (4)
0.5 (2) /ICE9
/1996
/27
/L(
/n-Hexane
/1
/P
/0.5 (1)
/ICE9
Mpg
/1996
1999 /27
35 /G
M/
n-Octane
/1
/P
/0.5 (1)
/ICE9
Mpg
/1996
1999 /27
35 /L
M/
n-Pentane
/1
/Pbcn
/0.5 (4)
/Mpg
/1999
/35
/M
/Adamantane
/1
/ /0.25 (2)
/Mpg
/1999
/35
/M
/Iceane
/1
/P63/m
/1/6 (2)
/Mpg
/1999
/35
/M
/Pentaspiro[2.0.0.2.0.2.0.0.2.0]tridecane
/1
/Pbcn
/0.5 (2)
/Mpg
/1999
/35
/M
/4,5-Dimethyl-9,10-dihydrophenanthrene
/1
/P
/1 (2)
/Mpg
/1999
/36
/G
/sym-Hexahydropyrene
/1
/P21/c
/0.5 (2)
/Mpg
/1999
/36
/G
/1,2-Dihydrocyclo-butabenzene
/1
/P
/1 (2)
/Mpg
/1999
/36
/G
/Methanol
/3
/P212121
disordered not determined /
1 (4)
/Polymorph Predictor + ab initio-derived ff
/1999
/37
/G(
/Ethanol
/2
/Pc
P21/c (high pressure)
/2 (4)
1 (4) /Polymorph Predictor
+ ab initio-derived ff
UPACK (random) /1999
2000 /37
38 /L(both)
L(both)/
Galactitol
/1
/P21/c
/1 (4)
/UPACK (systematic)
/1999
/39
/L, r
/D-glycero-L-galacto-Heptitol
/1
/P21
/1 (2)
/UPACK (systematic)
/1999
/39
/G, r
/D-Altritol
/1
/P21
/1 (2)
/UPACK (systematic)
/1999
/39
/L, r
/D-glycero-L-gulo-Heptitol
/1
/P21212
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/meso-glycero-allo-Heptitol
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L, r
/muco-Inositol
1,2,4,5,6-cyclohexane-hexol /1
/P21/c
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/Ribitol
/1
/P21/c
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/meso-D-glycero-L-ido-Heptitol
/1
/P
/1 (2)
/UPACK (systematic)
/1999
/39
/L, r
/meso-D-glycero-L-altro-Heptitol
/1
/Pbca
/1 (8)
/UPACK (systematic)
/1999
/39
/X, r
/DL-glycero-DL-galacto-Heptitol
/1
/Cc
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/D-Iditol
/1
/P21
/1 (2)
/UPACK (systematic)
/1999
/39
/G, r
/D-Glucitol
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/D-Mannitol
/2
/: P212121
: P212121 /1 (4)
1 (4) /UPACK (systematic)
/1999
/39
/G(r
L(), r
/Allitol
/1
/P21/c
/0.5 (2)
/UPACK (systematic)
/1999
/39
/G, r
/DL-Arabinitol
/1
/Pna21
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/DL-Mannitol
/1
/Pna21
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/epi-Inositol
/1
/P21/c
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/D-glycero-L-allo-Heptitol
/1
/P21212
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/L-chiro-Inositol
/1
/P21
/1 (2)
/UPACK (systematic)
/1999
/39
/L, r
/DL-Iditol
/1
/P21/c
/1 (4)
/UPACK (systematic)
/1999
/39
/X, r
/D-glycero-D-manno-Heptitol
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/Xylitol
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G, r
/neo-Inositol
/1
/P
/0.5 (1)
/UPACK (systematic)
/1999
/39
/G, r
/Glycol
/1
/P212121
/1 (4)
/UPACK (systematic) + ab initio-derived ff
+ extended ab initio ff and lattice vibrations /2000
2001 /40
41,42 /L
G(free energy)/
Glycerol
/1
/P212121
/1 (4)
/UPACK (systematic) + ab initio-derived ff
+ extended ab initio ff and lattice vibrations /2000
2001 /40
41,42 /G
L(2nd free energy)/
-D-Galactose
/1
/P212121
/1 (4)
/UPACK (systematic)
UPACK (systematic) /1995
1999 /43
39
/G, r
L/
-D-Glucose
/1
/P212121
/1 (4)
/UPACK (systematic)
UPACK (systematic) /1995
1999 /43
39
/L, r
L/
-D-Talose
/1
/P212121
/1 (4)
/UPACK (systematic)
UPACK (systematic) /1995
1999
/43
39
/G, r
L/
-D-Allose
/1
/P212121
/1 (4)
/UPACK (systematic)
UPACK (systematic) /1995
1999 /43
39
/L, r
L/
-D-Galactose
/1
/P212121
/1 (4)
/UPACK (systematic)
UPACK (systematic) /1995
1999 /43
39
/L, r
L/
-D-Glucose
/1
/P212121
/1 (4)
/UPACK (systematic)
UPACK (systematic) /1995
1999 /43
39
/L, r
L/
Methyl -D-altropyranoside
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/Methyl -D-glucopyranoside
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/Methyl -D-mannopyranoside
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G
/Methyl -D-galactopyranoside
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G
/-L-Arabinose
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/-D-manno-2-Heptulose
/1
/P21
/1 (2)
/UPACK (systematic)
/1999
/39
/L
/-L-Fucose
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G
/Methyl 7-deoxy-L-glycero--D-galacto-heptopyranoside
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/-Glucoheptose
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G
/2-Deoxy--D-arabino-hexapyranose
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/3-O-Methyl--D-glucopyranose
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G
/1-Deoxy-1-methyl--D-glucopyranose
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/1,5-Anhydro-D-glucitol
/1
/P21
/1 (2)
/UPACK (systematic)
/1999
/39
/L
/2-Desoxy--D-lyxohexose
/1
/P21
/1 (2)
/UPACK (systematic)
/1999
/39
/L
/-D-Fructopyranose
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G
/-L-Lyxopyranose
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/Methyl -L-arabinoside
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/Methyl -L-arabinopyranoside
/1
/P21
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/Methyl -D-arabinopyranoside
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G
/Methyl -D-ribopyranoside
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/Methyl -D-lyxopyranoside
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/Methyl 6-deoxy--D-idopyranoside
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/G
/Methyl -xyloside
/1
/P21
/1 (2)
/UPACK (systematic)
/1999
/39
/L
/-L-Xylopyranose
/1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/L
/Methyl -L-fucopyranoside
/1
/P21
/1 (2)
/UPACK (systematic)
/1999
/39
/L
/Methyl -L-rhamnopyranoside
(Methyl 6-deoxy--L-mannopyranoside) /1
/P212121
/1 (4)
/UPACK (systematic)
/1999
/39
/X
/-D-Mannose
/1
/P212121
/2 (8)
/UPACK (random)
/2000
/38
/X
/Azobis(isobutyronitrile)
/1
/P
/0.5 (1)
/Polymorph Predictor
/1992
/44
/G, r
/4,8-Dimethoxy-3,7-diazatricyclo[4.2.2.22,5]-dodeca-3,7,9,11-tetraene
/1
/P
/0.5 (1)
/Polymorph Predictor
/1992
/44
/G, r
/cyclo-L-Alanyl-L-alanyl
/1
/P1
/1 (1)
/Polymorph Predictor
Polymorph Predictor /1992
1993 /44
45
/ L, rL
/ cyclo-Bis(dehydroalanyl)-3,6-dimethylenepiperazine-2,5-dione /
1
/P21
/1 (2)
/Polymorph Predictor
/1992–
1993
/44–46
/L
/Isoiridomyrmecin
/1
/P21
/0.5 (1)
/Polymorph Predictor
Polymorph PredictorPerlstein / 1992
1992
1999
/ 4446
47 / XG, r
G, r
/2,4,6-Trinitro-N-methyl-diphenylamine
/1
/P21/c
/1 (4)
/MOLPAK/WMIN
/1993
/48
/G
/Methyl-D-glucopyranoside tetranitrate
/1
/P212121
/1 (4)
/MOLPAK/WMIN
/1993
/48
/G
/cis-1,3,5,7-Tetranitro-1,3,5,7-tetraazadecalin
/1
/P21
/1 (2)
/MOLPAK/WMIN
/1993
/48
/G
/2,3-Dimethyl-2,3-dinitrobutane
/1
/P
/1 (2)
/MOLPAK/WMIN
/1993
/48
/L
/1,4-Dinitrocyclo-octatetraene
/1
/Pna21
/1 (4)
/MOLPAK/WMIN
/1993
/48
/M
/2-Nitro-6,7,8,9-tetrahydronaphtho[2,1-b]furan
/1
/P
/1 (2)
/MOLPAK/WMIN
/1993
/48
/M
/2-Methoxy-N-(4-nitrobenzylidene)-5-pyridylamine
/2
/P21/c
P21 /1 (4)
1 (2) /MOLPAK/WMIN
/1993
/48
/M(P21)
/1,5-Dinitro-3,7-methylene-1,3,5,7-tetraazocane
/1
/P21/c
/1 (4)
/MOLPAK/WMIN
/1993
/48
/M
/1,8-Dinitronaphthalene
/2
/P212121
Form II: I2/a /1 (4)
1 (8) /MOLPAK/WMIN
/1993
/ 48 / L(P212121)/
1,1,5,5-Tetranitro[4]peristylane
/1
/ P21 /1 (2)
/MOLPAK/WMIN
/1994
/49
/G, p
/Pyrimidine
/1
/Pna21
/1 (4)
/MDCP
CRYSTALG /1995
2000 /25
12 /X
X/
Imidazole
/1
/P21/c
/1(4)
/CRYSTALG
/2000
/12
/G
/m-Nitroaniline
/1
/Pbc21
/1 (4)
/MPA
/1995
/50
/G
/1,2-Dimethoxyethane
/1
/C2/c
/0.5 (4)
/MDCP
/1995
/51
/ G(C2/c)/
4-Amidinoindanone guanylhydrazone
/2
/A: P21/c
B: P /1 (4)
1 (2) /Polymorph Predictor
/1996
/52
/L(A)
G(B), r, p/
7-Dimethylaminocyclopenta[c]coumarin
/2
/Pbca
Pna21 /1 (8)
1 (4) /PROMET
/1996
/53
/G(Pbca)
L(Pna21)/
Urea
/1
/P21m
/0.25 (2)
/Polymorph Predictor
MPA
Mpg /1996
1996
1999 /6
28
35 /G
M
G/
Formamide
/1
/P21/n
/1 (4)
/CRYSTALG
/2000
/12
/G
/Alloxan
/1
/P41212
/0.5 (4)
/MOLPAK/DMAREL
/1997
/54
/G
/2-Pyridone
/1
/P212121
/1 (4)
/PROMET
MOLPAK/WMIN /1997
/55
+ discussion /G
L
/6-Azauracil
/1
/P212121
/1 (4)
/MOLPAK/DMAREL
/1997
/ 5 /L(~G)
/5-Azauracil
/1
/Pbca
/1 (8)
/MOLPAK/DMAREL
/1999
/56
/G, a
/Uracil
/1
/P21/a
/1 (4)
/MOLPAK/DMAREL
/1997
/5
/G
/2-Amino-5-nitropyrimidine
/3
/I: P21/c
II: P21/nIII: Pccn /
1 (4)
1 (4)1 (4) /
MOLPAK/DMAREL
/1998
/57
/ G(I and II), XX(III)
/
3,6-Bis(diazo)cyclo-hexanetetraone
/1
/P21/c
/0.5 (2)
/Mpg
/1999
/35
/M
/3’, 5’-Di-O-acetyl-(2’S)-deoxy-2’-fluoro-2’-((4-methoxyphenyl)sulfinyl))uridine
/1
/P1
/1 (1)
/Perlstein
/1999
/47
/G, r
/(–)-1-(4-dimethylaminophenyl)-2-(2-hydroxypropylamino)cyclobutene-3,4-dione
/1
/P1
/1 (1)
/Perlstein
/1999
/47
/G, r
/ Tetrahydrofuran / 1 / C2/c / 0.5 (4) / CRYSCA / 1994 / 34 / G, r/
1,4-Dioxane
/2
/I: P21/c
II: P21/c /0.5 (2)
0.5 (2) /UPACK (systematic)
+ ab initio-derived ff
/1999
/37
/G(I)
L(II)
/ 4,4,5,5-Tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-oxide [2-hydronitronylnitroxide radical (HNN)] /2
/: P21/c
: P21/c /1 (4)
4 (16) /PROMET
/1999
/ 58 / G(p/
3,6-(Cyclotetramethylene)-2,5-diketopiperazine
/1
/P
/0.5 (1)
/Chin
/1999
/59
/G, p
/3,6-(Tetramethyl)-2,5-diketopiperazine
/1
/P
/0.5 (1)
/Chin
/1999
/59
/G, p
/3,6-(4,4-Dimethylcyclohexane)-2,5-diketopiperazine
/1
/P
/0.5 (1)
/Chin
/1999
/59
/G, p
/1,2-Dichlorobenzene
/1
/ P21/n /1 (4)
/PROMET
/2001
/60
/X, a
/1,3-Dichlorobenzene
/1
/P21/c
/2 (8)
/PROMET
/2001
/60
/X, a
/1,4-Dichlorobenzene
/3
/P21/a
P: P21/c /
0.5 (2)
0.5 (1)0.5 (2) /
PROMET
/2001
/60
/X(
L(
L
/ Hexasilylbenzene / 1 / P / 0.5 (1) / CRYSCA / 1994 / 34 / G, rCO2
/Carbon dioxide
/2
/Pa3
Cmca (high pressure) /1 (4)
1 (4) / MDCP / 1995 / 61 / G(Pa3)G(Cmca) (at high pressure)
Cl2
/Chlorine
/1
/Cmca
/MPA
/1997
/62
/L
S6
/Hexasulfur
/1
/R
/1/6 (1)
/CRYSTALG
/1998
/31
/L
C60+ predictions for (C60)2 / C60 fullerene / Complex with disorder / Pa3-P/H / PMC / 1999 / 63 / G(P/H)
/ Pentamethylferrocene,
Cp*FeCp / 1 / P / 1 (2) / CRYSCA / 1994 / 11,34,64 / G, a
/ Decamethylruthenocene,
(Cp*)2Ru
/ 1 / P21/m / 0.5 (2) / CRYSCA / 1994 / 34,64 / G, r
/ Bis(mesitylene)niobium / 1 / P / 1 (2) / CRYSCA / 1994 / 34,64 / G, r
/ (µ-4:3-1,4-Dimethyl-2,3-dimethylenecyclopentenyl)bis(µ-hydrido)bis(5-tetramethylcyclopentadienyl)dititanium / 1 / Pnma / 0.5 (4) / CRYSCA / 1994 / 34,64 / G, r
/ (5-Pentamethylcyclopentadienyl)(4-trimethylenemethane)rhodium,
Cp*Rh(TMM) / 1 / P21/c / 1 (4) / CRYSCA / 1994 / 34,64 / G, r
/ (4-Trimethylenemethane)tricarbonylruthenium,
(TMM)Ru(CO)3 / 1 / P / 1 (2) / CRYSCA / 1994 / 34,64 / G
/ (4-Cyclobutadiene)tricarbonyliron,
(C4H4)Fe(CO)3 / 1 / Pnma / 0.5 (4) / CRYSCA / 1994 / 34,64 / G
Cr(CO)6 / Chromium hexacarbonyl / 1 / Pnma / 0.5 (4) / CRYSCA / 1994 / 34 / G
Ni(CO)4 / Nickel tetracarbonyl / 1 / Pa / 1/3 (8) / CRYSCA / 1994 / 34,64 / G
/
2,4-Di-O-methyl--D-galactopyranose monohydrate
/1
/P212121
/1 (4)
/UPACK (random)
/2000
/38
/L
/Methyl 7-deoxy-D-glycero--D-galacto-heptopyranoside monohydrate
/1
/C2
/1 (4)
/UPACK (random)
/2000
/38
/L
/Methyl α-D-galactopyranoside monohydrate
/1
/P212121
/1 (4)
/UPACK (random)
/2000
/38
/L
/α-L-Rhamnose monohydrate
/1
/P21
/1 (2)
/UPACK (random)
/2000
/38
/L
/(+) -Ononitol monohydrate
/1
/P1
/1 (1)
/UPACK (random)
/2000
/38
/L
/α-D-Glucose monohydrate
/1
/P21
/1 (2)
/UPACK (random)
/2000
/38
/L
/D-manno-3-Heptulose monohydrate
/1
/P212121
/1 (4)
/UPACK (random)
/2000
/38
/L
/meso-D-glycero-L-altro-Heptitol monohydrate
/1
/C2/c
/1 (8)
/UPACK (random)
/2000
/38
/X
/myo-Inositol dihydrate
/1
/P21/a
/1 (4)
/UPACK (random)
/2000
/38
/X
The molecular crystals are sorted into groups (alcohols, carboxylic acids, drugs, hydrocarbons, molecular magnets, pigments, polyalcohols, pyranoses, other and hydrates). Closely related molecules within each group are together, but otherwise the molecules in each group are listed by publication year of first study. The programs are as defined in Table 1, though some significant variants are distinguished. The comments include the following points:
GThe experimental structure has been found as the global minimum in the search.
LThe experimental structure has been found in the search among the low energy minima, but not as the global minimum.
MThe experimental structure has been found in the search, but no further information has been provided about the structures and relative
energies of other low energy minima.
XThe experimental structure has not been found in the search.
aThe prediction has been made in advance of an experimental investigation. In some cases, the prediction was then used to solve the crystal structures which were previously (and are listed as) undetermined.
rThe search has just been restricted to the experimental space group.
pPowder diffraction data has been used in the study.
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