Information card for entry 2233569

Structure parameters

• Chemical name: 2-Cyano-<i>N</i>,<i>N</i>-dimethylacetamide
• Formula: C5 H8 N2 O
• Calculated formula: C5 H8 N2 O
• SMILES: O=C(CC#N)N(C)C
• Title of publication: 2-Cyano-<i>N</i>,<i>N</i>-dimethylacetamide
• Authors of publication: Liu, Shan; Zhu, Hong-Jun; Yu, Guo-Quan; Du, Gang; Lv, Liang-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o457
• a: 4.169 ± 0.0008 Å
• b: 9.394 ± 0.0019 Å
• c: 15.88 ± 0.003 Å
• α: 90°
• β: 92.67 ± 0.03°
• γ: 90°
• Cell volume: 621.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1074
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes