Table 4. Experimental details.
| Crystal data | |
| Chemical formula | C16H16N3S+·Br− |
| M r | 362.29 |
| Crystal system, space group | Monoclinic, P21/c |
| Temperature (K) | 296 |
| a, b, c (Å) | 12.138 (8), 8.336 (5), 15.872 (9) |
| β (°) | 93.910 (16) |
| V (Å3) | 1602.3 (17) |
| Z | 4 |
| Radiation type | Mo Kα |
| μ (mm−1) | 2.69 |
| Crystal size (mm) | 0.21 × 0.18 × 0.13 |
| Data collection | |
| Diffractometer | Bruker APEXII CCD |
| Absorption correction | Multi-scan (SADABS; Bruker, 2003 ▸) |
| T min, T max | 0.582, 0.713 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 23979, 3314, 2742 |
| R int | 0.049 |
| (sin θ/λ)max (Å−1) | 0.629 |
| Refinement | |
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.040, 0.111, 1.06 |
| No. of reflections | 3314 |
| No. of parameters | 190 |
| No. of restraints | 12 |
| H-atom treatment | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 0.74, −0.60 |