Information card for entry 2240989

Structure parameters

• Chemical name: 3-[4-(1<i>H</i>-Imidazol-1-yl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• Formula: C18 H12 N4 O2
• Calculated formula: C18 H12 N4 O2
• SMILES: n1(c2ccc(/C=C(/c3ccc(N(=O)=O)cc3)C#N)cc2)cncc1
• Title of publication: Crystal structure of 3-[4-(1<i>H</i>-imidazol-1-yl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• Authors of publication: Yu, Ting-ting; Yang, Ming-Di; Pi, Jing-jing; Zhang, Yu-Bin; Yu, Jian-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o635
• a: 7.1792 ± 0.0016 Å
• b: 16.512 ± 0.004 Å
• c: 12.771 ± 0.003 Å
• α: 90°
• β: 101.557 ± 0.003°
• γ: 90°
• Cell volume: 1483.2 ± 0.6 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: 0.0471
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes