Information card for entry 2239458

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-4-oxo-4-phenylbutanenitrile
• Formula: C16 H12 Cl N O
• Calculated formula: C16 H12 Cl N O
• SMILES: Clc1ccc(cc1)C(CC(=O)c1ccccc1)C#N
• Title of publication: 2-(4-Chlorophenyl)-4-oxo-4-phenylbutanenitrile
• Authors of publication: Ma, Ben; Zhou, Hongyan; Yang, Jingya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o259
• a: 31.247 ± 0.013 Å
• b: 9.1889 ± 0.001 Å
• c: 9.3719 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2690.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Cell measurement pressure: 101.325 kPa
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes