Information card for entry 2234053

Structure parameters

• Chemical name: 4-Oxo-2,4-diphenylbutanenitrile
• Formula: C16 H13 N O
• Calculated formula: C16 H13 N O
• SMILES: O=C(c1ccccc1)CC(C#N)c1ccccc1
• Title of publication: 4-Oxo-2,4-diphenylbutanenitrile
• Authors of publication: Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o736
• a: 14.2158 ± 0.0003 Å
• b: 8.9244 ± 0.0002 Å
• c: 9.7553 ± 0.0002 Å
• α: 90°
• β: 99.217 ± 0.002°
• γ: 90°
• Cell volume: 1221.65 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes