Advances in Chemistry / 2014 / Article / Tab 1

Research Article

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.

desvM/LS/L S/MPLmSmM mL

FAQROE P21/c2.0760.320.5740.3710.6472201
FAQSAR P21/n2.1520.290.5420.3630.6692201
FAQSEV P21/c2.0410.190.6880.3720.5412201
FAQSOF P21/n2.3340.420.9870.5160.5232100
FAQSUL P21/c2.1750.320.6640.3800.5722201
FAQTAS P21/n2.1110.350.5890.3700.6271100
HDMPYZ P21/c2.3160.420.7950.6190.7780000
HEPHUF P21/n2.3720.280.5920.5790.9780000
HEPJER P21/n1.7740.290.6360.2450.3852211
KOSFUT P21/n2.1640.410.7610.6970.9150000
LEVVAJ P21/n1.9960.240.5440.2840.5212201
RIVBAZ P21/c2.0830.530.6490.5810.8950201
RUPSEA P21/n1.8660.210.5110.2300.4492210
TEHQAY P21/c2.1810.460.8830.3530.3992210
VAXLAH P21/a2.3700.430.7630.4080.5351100
WILBAU P21/c2.0310.510.6440.5760.8940101
YAXZOM P21/n2.0730.230.4390.2820.6432201

HEPJAN Pbca2.3410.470.9160.5950.6490000
MBCPAZ Pbca2.2430.220.7290.4160.5702201
POYXUW Pbca2.0440.380.4560.2100.4602201

BIWWEJ P2121212.4530.470.3610.3110.8611101
PAZDPY P2121211.9130.360.7550.2710.3592 210
RUPRID P2121211.9050.250.5840.2550.4372210

BEWLEU Pna212.4610.350.6510.3670.5642100
HIWJIG01 Pna211.9440.250.8700.4010.4611100
HIWJIG Pca212.1410.220.9090.5210.5731100

TAXLOT P-12.7210.580.6830.4960.7272201
VEHCOA P-12.2770.400.7760.7640.9841200

BENSES P2/c2.8510.500.7890.6090.7722210
GISZIR C2/c2.2450.320.5810.3260.5612201
PYRZAL10 P212.1760.220.6060.5290.8730000

= 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.