Information card for entry 2004700

Structure parameters

• Chemical name: 2-(2-amino-5-bromobenzoyl)pyridine
• Formula: C12 H9 Br N2 O
• Calculated formula: C12 H9 Br N2 O
• SMILES: Brc1ccc(N)c(c1)C(=O)c1ncccc1
• Title of publication: 2-(2-Amino-5-bromobenzoyl)pyridine
• Authors of publication: Cox, P. J.; Anisuzzaman, A. T. Md.; Pryce-Jones, R. H.; Shankland, N.; Skellern, G. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 929 - 931
• a: 3.888 ± 0.003 Å
• b: 9.984 ± 0.004 Å
• c: 27.537 ± 0.008 Å
• α: 90°
• β: 93.09 ± 0.08°
• γ: 90°
• Cell volume: 1067.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.0895
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for significantly intense reflections: 1.166
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No