Information card for entry 8106873

Structure parameters

• Common name: 3-bromobenzoic acid
• Chemical name: 3-bromobenzoic acid
• Formula: C7 H5 Br O2
• Calculated formula: C7 H5 Br O2
• Title of publication: Redetermination of the crystal structure of 3-bromobenzoic acid, C7H5BrO2
• Authors of publication: Ndima, Lubabalo; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 351 - 353
• a: 5.9992 ± 0.0004 Å
• b: 4.7064 ± 0.0004 Å
• c: 25.149 ± 0.002 Å
• α: 90°
• β: 92.283 ± 0.004°
• γ: 90°
• Cell volume: 709.51 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No