Table 1. Selected crystal data for 123TBB, 124TBB and 135TBB at 100 K.
| 123TBB | 124TBB | 135TBB | |
|---|---|---|---|
| Chemical formula | C6H3Br3 | C6H3Br3 | C6H3Br3 |
| M r | 314.78 | 314.78 | 314.78 |
| Crystal system | Monoclinic | Orthorhombic | Orthorhombic |
| Space group, Z, Z′ | P21/c, 8, 2 | Fdd2, 48, 3 | P212121, 4, 1 |
| a (Å) | 12.7973 (5) | 29.313 (2) | 4.00341 (11) |
| b (Å) | 8.2623 (3) | 78.645 (4) | 13.4119 (3) |
| c (Å) | 15.4666 (6) | 3.9320 (2) | 14.0916 (4) |
| β (°) | 113.102 (5) | 90 | 90 |
| V (Å3) | 1504.22 (11) | 9064.5 (9) | 756.63 (3) |
| R[F 2 > 2σ(F 2)] | 0.027 | 0.061 | 0.018 |
| wR(F 2) | 0.055 | 0.135 | 0.036 |