Table 1. Selected data of C4H2N5Cl recrystallized from different solutions (cf. Tables S1–S3 in the supporting information).
| Formula | C4H2N5Cl | C4H2N5Cl·xH2O | C4H2N5Cl | C4H2N5Cl |
| p (GPa), T (K) | 0.0001, 300.0 (1) | 0.10 (2), 296 (2) | 0.24 (2), 296 (2) | 0.40 (2), 296 (2) |
| Phase | α | α | α′ | β |
| Space group | P212121 | P212121 | Pnma | P21/c |
| Unit-cell parameters | ||||
| a (Å) | 7.0651 (2) | 7.0733 (6) | 10.697 (4) | 7.824 (4) |
| b (Å) | 8.7859 (2) | 8.7965 (6) | 6.2545 (7) | 13.0789 (6) |
| c (Å) | 10.0906 (2) | 10.042 (8) | 8.8012 (10) | 5.6290 (4) |
| β (°) | – | – | – | 100.793 (19) |
| Volume (Å3) | 626.36 (3) | 624.8 (5) | 588.8 (3) | 565.8 (3) |
| Z, Z′ | 4/1 | 4/1 | 4/0.5 | 4/1 |
| D calc (g cm−3) | 1.650 | 1.654 | 1.755 | 1.826 |
| Final R 1/wR 2 (I > 2σ1) | 0.0340/0.0893 | 0.0339/0.0493 | 0.0249/0.0378 | 0.0619/0.1476 |
| Solvent | – | MeOH:H2O (1:1) | – | Acetone |