Information card for entry 2108851

Structure parameters

• Formula: C6 H3 Br3
• Calculated formula: C6 H3 Br3
• SMILES: Brc1c(Br)cc(Br)cc1
• Title of publication: Properties and interactions ‒ melting point of tribromobenzene isomers
• Authors of publication: Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• a: 29.383 ± 0.002 Å
• b: 79.163 ± 0.004 Å
• c: 3.9713 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9237.4 ± 1 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes