Information card for entry 8102750

Structure parameters

• Formula: C7 H6 Br N O2
• Calculated formula: C7 H6 Br N O2
• SMILES: Brc1cccc(C(=O)O)c1N
• Title of publication: Crystal structure of 2-amino-3-bromobenzoic acid, C7H6BrNO2, at 173 K
• Authors of publication: Gino Bentivoglio; Sven Nerdinger; Volker Kahlenberg; Gerhard Laus; Herwig Schottenberger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 471
• a: 12.06 ± 0.0006 Å
• b: 3.9089 ± 0.0002 Å
• c: 15.9816 ± 0.0007 Å
• α: 90°
• β: 90.836 ± 0.004°
• γ: 90°
• Cell volume: 753.31 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0243
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No