Information card for entry 2226023

Structure parameters

• Chemical name: 2-(2-Methoxyphenyl)butanedinitrile
• Formula: C11 H10 N2 O
• Calculated formula: C11 H10 N2 O
• SMILES: COc1ccccc1C(CC#N)C#N
• Title of publication: 2-(2-Methoxyphenyl)butanedinitrile
• Authors of publication: Li, Xiang-Zi; Feng, Zhi-Jun; Yu, Yan; Shen, Wei-Li; Ye, Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1104
• a: 12.393 ± 0.009 Å
• b: 5.405 ± 0.004 Å
• c: 15.216 ± 0.01 Å
• α: 90°
• β: 102.947 ± 0.008°
• γ: 90°
• Cell volume: 993.3 ± 1.2 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: 0.068
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes