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. 2021 Jul 24;77(Pt 4):632–637. doi: 10.1107/S2052520621006399

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
V3) 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