Table 2. Comparison of the experimental and computed crystallographic data of hemihydrate, 0.2-hydrate and anhydrate leucopterin.
| Hemihydrate | 0.2-Hydrate | Anhydrate | ||||
|---|---|---|---|---|---|---|
| Structure from | Single-crystal data | DFT-D opt. B86r | DFT-D opt. B88 | Powder data/Rietveld refinement | DFT-D opt. B86r | DFT-D opt. B88 |
| Chemical formula | C6H5N5O3·0.5H2O | C6H5N5O3·0.5H2O | C6H5N5O3·0.5H2O | C6H5N5O3·∼0.2H2O | C6H5N5O3 | C6H5N5O3 |
| CCDC reference | 2191333 | – | – | 2191321 | – | – |
| M r | 204.16 | 204.16 | 204.16 | 198.5 | 195.14 | 195.14 |
| Crystal system | monoclinic | monoclinic | monoclinic | monoclinic | monoclinic | monoclinic |
| Space group (No.) | P2/c (13) | P2/c (13) | P2/c (13) | P2/c (13) | P2/c (13) | P2/c (13) |
| Z, Z′ | 4, 1 | 4, 1 | 4, 1 | 4, 1 | 4, 1 | 4, 1 |
| Temperature (K) | 296 (2) | 0 | 0 | 296 (2) | 0 | 0 |
| a (Å) | 8.0781 (10) | 7.9454 | 8.0910 | 8.1026 (4) | 7.9446 | 8.1303 |
| b (Å) | 4.7930 (6) | 4.7492 | 4.7638 | 4.8366 (3) | 4.8086 | 4.8111 |
| c (Å) | 18.345 (2) | 18.3465 | 18.4401 | 17.8289 (14) | 18.0034 | 18.1146 |
| α (°) | 90 | 90 | 90 | 90 | 90 | 90 |
| β (°) | 90.223 (8) | 90.5280 | 90.5185 | 88.531 (4) | 88.4353 | 88.5662 |
| γ (°) | 90 | 90 | 90 | 90 | 90 | 90 |
| V (Å3) | 710.28 (15) | 692.263 | 710.724 | 698.46 (8) | 687.517 | 708.339 |
| ρcalc (kg dm−3) | 1.9091 (4) | 1.95874 | 1.90784 | 1.888 (32) | 1.88522 | 1.82980 |