Information card for entry 2240049

Structure parameters

• Chemical name: 2-Bromobenzoic acid
• Formula: C7 H5 Br O2
• Calculated formula: C7 H5 Br O2
• SMILES: c1(c(cccc1)Br)C(=O)O
• Title of publication: Crystal structure of 2-bromobenzoic acid at 120K: a redetermination
• Authors of publication: Kowalska, Kornelia; Trzybiński, Damian; Sikorski, Artur
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1139 - o1140
• a: 14.7955 ± 0.0004 Å
• b: 3.99062 ± 0.00015 Å
• c: 22.924 ± 0.0008 Å
• α: 90°
• β: 96.906 ± 0.003°
• γ: 90°
• Cell volume: 1343.69 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes