Table 2. Experimental details.
| Crystal data | |
| Chemical formula | C12H8Br2N3O+BrH2O |
| M r | 467.93 |
| Crystal system, space group | Triclinic, P
|
| Temperature (K) | 100 |
| a, b, c () | 7.5069(7), 9.7435(10), 10.782(1) |
| , , () | 88.490(7), 73.798(7), 71.981(7) |
| V (3) | 718.61(12) |
| Z | 2 |
| Radiation type | Mo K |
| (mm1) | 8.42 |
| Crystal size (mm) | 0.20 0.15 0.11 |
| Data collection | |
| Diffractometer | Bruker SMART APEX CCD |
| Absorption correction | Multi-scan (SADABS; Bruker, 2003 ▸) |
| T min, T max | 0.259, 0.365 |
| No. of measured, independent and observed [I > 2(I)] reflections | 8077, 2187, 1681 |
| R int | 0.163 |
| max () | 23.8 |
| (sin /)max (1) | 0.568 |
| Refinement | |
| R[F 2 > 2(F 2)], wR(F 2), S | 0.059, 0.155, 1.00 |
| No. of reflections | 2187 |
| No. of parameters | 181 |
| H-atom treatment | H-atom parameters constrained |
| max, min (e 3) | 1.18, 1.16 |