Information card for entry 2229994

Structure parameters

• Chemical name: 1-(2-Chlorophenyl)-6-fluoro-2-methyl-1<i>H</i>-indole-3-carbonitrile
• Formula: C16 H10 Cl F N2
• Calculated formula: C16 H10 Cl F N2
• SMILES: Clc1c(n2c(c(c3c2cc(F)cc3)C#N)C)cccc1
• Title of publication: 1-(2-Chlorophenyl)-6-fluoro-2-methyl-1<i>H</i>-indole-3-carbonitrile
• Authors of publication: Yang, Kun; Li, Pei-Fan; Liu, Yan; Fang, Zhi-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1041
• a: 7.4581 ± 0.0009 Å
• b: 16.848 ± 0.0015 Å
• c: 21.356 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2683.5 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes