Information card for entry 2236728

Structure parameters

• Chemical name: 3-(4-Chlorobenzoyl)-6-(4-chlorophenyl)-2,4-dimethylbenzonitrile
• Formula: C22 H15 Cl2 N O
• Calculated formula: C22 H15 Cl2 N O
• SMILES: c1(ccc(cc1)Cl)c1c(c(c(c(c1)C)C(=O)c1ccc(cc1)Cl)C)C#N
• Title of publication: 3-(4-Chlorobenzoyl)-6-(4-chlorophenyl)-2,4-dimethylbenzonitrile
• Authors of publication: Wang, Xin; Zhang, Yi-Min; Jia, Xue-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2787
• a: 7.8102 ± 0.0012 Å
• b: 30.032 ± 0.005 Å
• c: 8.2054 ± 0.0013 Å
• α: 90°
• β: 103.739 ± 0.002°
• γ: 90°
• Cell volume: 1869.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1018
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes