Information card for entry 2234083

Structure parameters

• Chemical name: 6-Bromo-1<i>H</i>-indole-3-carboxylic acid
• Formula: C9 H6 Br N O2
• Calculated formula: C9 H6 Br N O2
• SMILES: Brc1ccc2c([nH]cc2C(=O)O)c1
• Title of publication: 6-Bromo-1<i>H</i>-indole-3-carboxylic acid
• Authors of publication: Zhao, Jing; Wang, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1019
• a: 7.2229 ± 0.0014 Å
• b: 11.874 ± 0.002 Å
• c: 11.079 ± 0.002 Å
• α: 90°
• β: 108.37 ± 0.03°
• γ: 90°
• Cell volume: 901.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes