Table 1 Crystallographic information of molecular structures: structural information for the molecular crystals comprising the training dataset, acquired from ref. 66
Adipic acid | Benzamide-I | Benzamide-III | L-cystine | Urea | γ-glycine | Paracetamol-I | |
|---|---|---|---|---|---|---|---|
Structure |
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Formula | C6H10O4 | C7H7NO | C7H7NO | C6H12N2O4S2 | CH4N2O | C2H5NO2 | C8H9NO2 |
CSD Refcode | ADIPAC67 | BZAMID0568 | BZAMID0869 | LCYSTI1470 | UREAXX0271 | GLYCIN0172 | HXACAN0173 |
Z | 2 | 4 | 4 | 12 | 2 | 3 | 4 |
Z’ | 0.5 | 1 | 1 | 0.5 | 0.25 | 1 | 1 |
Space Group | P21/a | P21/c | P21/c | P6122 | \(P\overline{4}{2}_{1}m\) | P32 | P21/a |
Crystal System | Monoclinic | Monoclinic | Monoclinic | Hexagonal | Tetragonal | Hexagonal | Monoclinic |
a, b, c (Å) | 10.07, 5.16, 10.03 | 5.57, 5.04, 21.70 | 5.06, 5.51, 22.96 | 5.41, 5.41, 55.96 | 5.59, 5.59, 4.69 | 7.04, 7.04, 5.48 | 12.93, 9.40, 7.10 |
α, β, γ (∘) | 90.0, 137.1, 90.0 | 90.0, 90.4, 90.0 | 90.0, 101.3, 90.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 120.0 | 90.0, 115.9, 90.0 |
