Information card for entry 1549988

Structure parameters

• Chemical name: (<i>Z</i>)-2-(4-Nitrophenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]acrylonitrile
• Formula: C21 H15 N3 O3
• Calculated formula: C21 H15 N3 O3
• SMILES: N(=O)(=O)c1ccc(cc1)/C(=C/c1ccc(OCc2ccncc2)cc1)C#N
• Title of publication: (<i>Z</i>)-2-(4-Nitrophenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]acrylonitrile
• Authors of publication: Rao, Qingpeng; Wang, Zepeng; Yang, Mingdi; Wu, Zhichao
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: x181328
• a: 10.1759 ± 0.0015 Å
• b: 23.521 ± 0.004 Å
• c: 7.4038 ± 0.0011 Å
• α: 90°
• β: 95.674 ± 0.002°
• γ: 90°
• Cell volume: 1763.4 ± 0.5 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: 0.054
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes