Information card for entry 1549981

Structure parameters

• Chemical name: 2-(4-Aminophenyl)-3-[3,4-bis(pyridin-2-ylmethoxy)phenyl]acrylonitrile
• Formula: C27 H22 N4 O2
• Calculated formula: C27 H22 N4 O2
• SMILES: O(c1c(OCc2ncccc2)ccc(c1)/C=C(C#N)/c1ccc(N)cc1)Cc1ncccc1
• Title of publication: 2-(4-Aminophenyl)-3-[3,4-bis(pyridin-2-ylmethoxy)phenyl]acrylonitrile
• Authors of publication: Liu, Gang; Liu, Qingsong; Zhang, Huihui; Yu, Jianhua
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: x181329
• a: 8.0233 ± 0.0015 Å
• b: 16.877 ± 0.003 Å
• c: 17.013 ± 0.003 Å
• α: 90°
• β: 101.021 ± 0.002°
• γ: 90°
• Cell volume: 2261.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes