Information card for entry 2234140

Structure parameters

• Chemical name: 3',4'-Dimethoxybiphenyl-4-carbonitrile
• Formula: C15 H13 N O2
• Calculated formula: C15 H13 N O2
• SMILES: O(c1c(cc(c2ccc(cc2)C#N)cc1)OC)C
• Title of publication: 3',4'-Dimethoxybiphenyl-4-carbonitrile
• Authors of publication: Li, Xin-Min; Hou, Yan-Jun; Mei, Peng; Chu, Wen-Yi; Sun, Zhi-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1137
• a: 9.1568 ± 0.001 Å
• b: 7.7541 ± 0.0008 Å
• c: 17.6764 ± 0.0019 Å
• α: 90°
• β: 96.266 ± 0.001°
• γ: 90°
• Cell volume: 1247.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes