Space Group Approximation of a Molecular Crystal by Classifying Molecules for Their Electric Potentials and Roughness on Their Inertial Ellipsoid Surface
Table 1
Global form descriptors for each molecule.
desv
M/L
S/L
S/M
PL
mS
mM
mL
FAQROE P21/c
2.076
0.32
0.574
0.371
0.647
2
2
0
1
FAQSAR P21/n
2.152
0.29
0.542
0.363
0.669
2
2
0
1
FAQSEV P21/c
2.041
0.19
0.688
0.372
0.541
2
2
0
1
FAQSOF P21/n
2.334
0.42
0.987
0.516
0.523
2
1
0
0
FAQSUL P21/c
2.175
0.32
0.664
0.380
0.572
2
2
0
1
FAQTAS P21/n
2.111
0.35
0.589
0.370
0.627
1
1
0
0
HDMPYZ P21/c
2.316
0.42
0.795
0.619
0.778
0
0
0
0
HEPHUF P21/n
2.372
0.28
0.592
0.579
0.978
0
0
0
0
HEPJER P21/n
1.774
0.29
0.636
0.245
0.385
2
2
1
1
KOSFUT P21/n
2.164
0.41
0.761
0.697
0.915
0
0
0
0
LEVVAJ P21/n
1.996
0.24
0.544
0.284
0.521
2
2
0
1
RIVBAZ P21/c
2.083
0.53
0.649
0.581
0.895
0
2
0
1
RUPSEA P21/n
1.866
0.21
0.511
0.230
0.449
2
2
1
0
TEHQAY P21/c
2.181
0.46
0.883
0.353
0.399
2
2
1
0
VAXLAH P21/a
2.370
0.43
0.763
0.408
0.535
1
1
0
0
WILBAU P21/c
2.031
0.51
0.644
0.576
0.894
0
1
0
1
YAXZOM P21/n
2.073
0.23
0.439
0.282
0.643
2
2
0
1
HEPJAN Pbca
2.341
0.47
0.916
0.595
0.649
0
0
0
0
MBCPAZ Pbca
2.243
0.22
0.729
0.416
0.570
2
2
0
1
POYXUW Pbca
2.044
0.38
0.456
0.210
0.460
2
2
0
1
BIWWEJ P212121
2.453
0.47
0.361
0.311
0.861
1
1
0
1
PAZDPY P212121
1.913
0.36
0.755
0.271
0.359
2
2
1
0
RUPRID P212121
1.905
0.25
0.584
0.255
0.437
2
2
1
0
BEWLEU Pna21
2.461
0.35
0.651
0.367
0.564
2
1
0
0
HIWJIG01 Pna21
1.944
0.25
0.870
0.401
0.461
1
1
0
0
HIWJIG Pca21
2.141
0.22
0.909
0.521
0.573
1
1
0
0
TAXLOT P-1
2.721
0.58
0.683
0.496
0.727
2
2
0
1
VEHCOA P-1
2.277
0.40
0.776
0.764
0.984
1
2
0
0
BENSES P2/c
2.851
0.50
0.789
0.609
0.772
2
2
1
0
GISZIR C2/c
2.245
0.32
0.581
0.326
0.561
2
2
0
1
PYRZAL10 P21
2.176
0.22
0.606
0.529
0.873
0
0
0
0
= average in the 26P, desv = stand_deviation of .
M/L, S/L, S/M for the inertial ellipsoid.
PL = 2, planar molec H’s no considered; PL = 1, pseudo-PL; PL = 0, no PL.
mS, mM, mL = 2: molecular symmetry plane m perpendicular to S, M, L.
mS, mM, mL = 1: pseudo m perpendicular to S, M, L.
mS, mM, mL = 0: no m.
