Table 1. Crystallographic parameters of cocrystals.
| ACZ–NAM (1:1) | ACZ–VLM (1:2) | ACZ–CPR hydrate (1:1:1) | ACZ–2HP (1:2) | ACZ–2HP (1:1) | ACZ–MeHP (1:1) | ACZ–OMeHP hydrate (1:1:1) | ACZ–NAM–2HP (1:1:1) | |
|---|---|---|---|---|---|---|---|---|
| Empirical formula | C4H6N4O3S2·C6H6N2O | C4H6N4O3S2·2C5H9NO | C4H6N4O3S2·C6H11NO·H2O | C4H6N4O3S2·2C5H5NO | C4H6N4O3S2·C5H5NO | C4H6N4O3S2·C6H7NO | C4H6N4O3S2·C6H7NO2·H2O | C4H6N4O3S2·C6H6N2O·C5H5NO |
| Formula weight | 344.38 | 420.51 | 353.42 | 412.45 | 317.35 | 994.12 | 775.22 (9) | 439.48 |
| Crystal system | Triclinic | Monoclinic | Triclinic | Triclinic | Monoclinic | Monoclinic | Triclinic | Triclinic |
| Space group |
|
P21/c |
|
|
P21/n | Pc |
|
|
| T (K) | 298 | 298 | 298 | 298 | 298 | 298 | 298 | 298 |
| a (Å) | 5.1477 (8) | 9.66166 (19) | 4.9969 (2) | 6.8501 (3) | 4.9138 (4) | 11.3972 (7) | 7.7872 (6) | 7.0347 (3) |
| b (Å) | 10.8147 (14) | 23.4685 (4) | 11.6983 (6) | 11.3563 (6) | 33.192 (3) | 18.1641 (3) | 10.2130 (7) | 10.2539 (7) |
| c (Å) | 14.2604 (16) | 8.84352 (17) | 14.6244 (8) | 12.3387 (8) | 8.3659 (7) | 10.338 (3) | 10.2464 (7) | 13.7934 (9) |
| α (°) | 69.797 (11) | 90 | 70.868 (5) | 82.288 (5) | 90 | 90 | 88.192 (5) | 81.685 (6) |
| β (°) | 85.463 (12) | 100.773 (1) | 81.892 (4) | 81.856 (4) | 99.520 (1) | 97.046 (16) | 76.587 (6) | 83.028 (5) |
| γ (°) | 81.889 (12) | 90 | 80.262 (4) | 75.804 (4) | 90 | 90 | 88.192 (5) | 88.283 (5) |
| V (Å3) | 737.20 (18) | 1969.88 (6) | 792.65 (7) | 916.19 (9) | 1345.7 (2) | 2124.0 (6) | 775.22 (10) | 977.14 (5) |
| Dx (g cm−3) | 1.55 | 1.42 | 1.48 | 1.49 | 1.56 | 1.55 | 1.56 | 1.49 |
| Z | 2 | 4 | 2 | 2 | 4 | 6 | 2 | 2 |
| R 1 [I > 2σ(I)] | 0.0631 | 0.0427 | 0.0378 | 0.0647 | 0.0378 | 0.0397 | 0.0492 | 0.0612 |
| wR 2 (all) | 0.1944 | 3507 | 2792 | 0.1710 | 0.0984 | 4590 | 0.1408 | 0.1789 |
| Goodness-of-fit | 1.005 | 1.064 | 1.078 | 1.061 | 1.000 | 1.020 | 1.057 | 1.083 |
| X-ray diffractometer | Oxford CCD | Oxford CCD | Oxford CCD | Oxford CCD | Bruker APEX | Oxford CCD | Oxford CCD | Oxford CCD |