Information card for entry 2240653

Structure parameters

• Chemical name: 3-Bromo-2-hydroxybenzoic acid
• Formula: C7 H5 Br O3
• Calculated formula: C7 H5 Br O3
• SMILES: Brc1c(O)c(C(=O)O)ccc1
• Title of publication: Crystal structure of 3-bromo-2-hydroxybenzoic acid
• Authors of publication: Laus, Gerhard; Kahlenberg, Volker; Gelbrich, Thomas; Nerdinger, Sven; Schottenberger, Herwig
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 531 - 535
• a: 3.7978 ± 0.0004 Å
• b: 10.5567 ± 0.0006 Å
• c: 18.0366 ± 0.001 Å
• α: 90°
• β: 90.208 ± 0.007°
• γ: 90°
• Cell volume: 723.12 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes