Information card for entry 2231520

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-2-methyl-1<i>H</i>-indole-3-carbonitrile
• Formula: C16 H11 Br N2
• Calculated formula: C16 H11 Br N2
• SMILES: Brc1ccc(n2c3ccccc3c(c2C)C#N)cc1
• Title of publication: 1-(4-Bromophenyl)-2-methyl-1<i>H</i>-indole-3-carbonitrile
• Authors of publication: Yan, Qiao; Qi, Xiuxiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2509
• a: 9.17 ± 0.007 Å
• b: 8.849 ± 0.006 Å
• c: 16.337 ± 0.012 Å
• α: 90°
• β: 94.415 ± 0.015°
• γ: 90°
• Cell volume: 1321.7 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes