Information card for entry 2241377

Structure parameters

• Chemical name: 4-Bromo-2-(1<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-2-yl)phenol
• Formula: C12 H8 Br N3 O
• Calculated formula: C12 H8 Br N3 O
• SMILES: Brc1cc(c(O)cc1)c1[nH]c2ncccc2n1
• Title of publication: Crystal structure of 4-bromo-2-(1<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-2-yl)phenol
• Authors of publication: Ouari, Kamel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o991 - o992
• a: 5.5906 ± 0.0003 Å
• b: 12.9032 ± 0.0007 Å
• c: 14.7622 ± 0.0006 Å
• α: 90°
• β: 102.836 ± 0.003°
• γ: 90°
• Cell volume: 1038.28 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes