Information card for entry 2108849

Structure parameters

• Formula: C6 H3 Br3
• Calculated formula: C6 H3 Br3
• SMILES: c1(Br)c(Br)c(Br)ccc1
• 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: 12.7973 ± 0.0005 Å
• b: 8.2623 ± 0.0003 Å
• c: 15.4666 ± 0.0006 Å
• α: 90°
• β: 113.102 ± 0.005°
• γ: 90°
• Cell volume: 1504.22 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes