Table 3. Experimental details.
| Crystal data | |
| Chemical formula | C9H12N3S+·Br− |
| M r | 274.19 |
| Crystal system, space group | Monoclinic, P21/n |
| Temperature (K) | 150 |
| a, b, c (Å) | 10.5986 (5), 8.7168 (3), 13.0308 (5) |
| β (°) | 111.513 (2) |
| V (Å3) | 1119.99 (8) |
| Z | 4 |
| Radiation type | Mo Kα |
| μ (mm−1) | 3.82 |
| Crystal size (mm) | 0.18 × 0.14 × 0.11 |
| Data collection | |
| Diffractometer | Bruker APEXII CCD |
| Absorption correction | Multi-scan (SADABS; Bruker, 2003 ▸) |
| T min, T max | 0.534, 0.661 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 8461, 2303, 1998 |
| R int | 0.029 |
| (sin θ/λ)max (Å−1) | 0.626 |
| Refinement | |
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.027, 0.070, 1.02 |
| No. of reflections | 2303 |
| No. of parameters | 127 |
| H-atom treatment | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 0.61, −0.33 |