Information card for entry 2224993

Structure parameters

• Chemical name: 2-Bromopyridine-3-carboxylic acid
• Formula: C6 H4 Br N O2
• Calculated formula: C6 H4 Br N O2
• SMILES: Brc1ncccc1C(=O)O
• Title of publication: 2-Bromopyridine-3-carboxylic acid
• Authors of publication: Howie, R. Alan; Gonçalves, Raoni S.; de Souza, Marcus V. N.; Tiekink, Edward R. T.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o486
• a: 3.9286 ± 0.0003 Å
• b: 12.9737 ± 0.0009 Å
• c: 12.857 ± 0.0008 Å
• α: 90°
• β: 96.695 ± 0.004°
• γ: 90°
• Cell volume: 650.83 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes