Information card for entry 2005578

Structure parameters

• Chemical name: Z-(O-Benzoyl)-2-aci-nitro-2-phenylacetonitrile
• Formula: C15 H10 N2 O3
• Calculated formula: C15 H10 N2 O3
• SMILES: c1(ccccc1)C(C#N)=N(=O)OC(=O)c1ccccc1
• Title of publication: (<i>Z</i>)-2-(Benzoyl-<i>aci</i>-nitro)-2-phenylacetonitrile
• Authors of publication: Powell, D. R.; Hanson, P. E.; Gellman, S. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2945 - 2946
• a: 8.615 ± 0.001 Å
• b: 9.954 ± 0.001 Å
• c: 29.684 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2545.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.102
• Goodness-of-fit parameter for all reflections: 1.095
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No