Information card for entry 2231039

Structure parameters

• Chemical name: 2-[2-(4-Methoxyphenyl)-2-oxoethyl]malononitrile
• Formula: C12 H10 N2 O2
• Calculated formula: C12 H10 N2 O2
• SMILES: c1(ccc(cc1)C(=O)CC(C#N)C#N)OC
• Title of publication: 2-[2-(4-Methoxyphenyl)-2-oxoethyl]malononitrile
• Authors of publication: Lian, Mi; Chen, Tianli; Zhu, Yanping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2007
• a: 11.901 ± 0.0013 Å
• b: 6.4898 ± 0.0007 Å
• c: 14.4248 ± 0.0016 Å
• α: 90°
• β: 100.141 ± 0.002°
• γ: 90°
• Cell volume: 1096.7 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes