Information card for entry 1520401

Structure parameters

• Chemical name: N-(3-cyanophenyl)acetamide
• Formula: C9 H8 N2 O
• Calculated formula: C9 H8 N2 O
• SMILES: c1(cc(ccc1)C#N)NC(=O)C
• Title of publication: N-(3-cyanophenyl)acetamide
• Authors of publication: Coles, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 1377
• a: 7.0527 ± 0.0003 Å
• b: 12.7252 ± 0.0006 Å
• c: 9.6648 ± 0.0004 Å
• α: 90°
• β: 111.315 ± 0.003°
• γ: 90°
• Cell volume: 808.05 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No