Information card for entry 2225217

Structure parameters

• Common name: N-(cyanomethyl)benzamide
• Chemical name: <i>N</i>-(Cyanomethyl)benzamide
• Formula: C9 H8 N2 O
• Calculated formula: C9 H8 N2 O
• SMILES: c1ccccc1C(=O)NCC#N
• Title of publication: <i>N</i>-(Cyanomethyl)benzamide
• Authors of publication: Aouine, Younas; Alami, Anouar; El Hallaoui, Abdelilah; Elachqar, Abdelrhani; Zouihri, Hafid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o530
• a: 9.8623 ± 0.0005 Å
• b: 8.0576 ± 0.0004 Å
• c: 20.9268 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1662.98 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 101 kPa
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes