Information card for entry 7226761

Structure parameters

• Chemical name: (Z)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)acrylonitrile
• Formula: C17 H14 N2 O4
• Calculated formula: C17 H14 N2 O4
• SMILES: O(c1c(OC)cc(/C=C(/c2ccc(N(=O)=O)cc2)C#N)cc1)C
• Title of publication: Isostructural polymorphs: qualitative insights from energy frameworks
• Authors of publication: Jha, Kunal Kumar; Dutta, Sanjay; Kumar, Vijay; Munshi, Parthapratim
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 8497
• a: 10.2321 ± 0.0004 Å
• b: 11.9576 ± 0.0005 Å
• c: 12.27 ± 0.0005 Å
• α: 91.001 ± 0.001°
• β: 99.561 ± 0.001°
• γ: 100.188 ± 0.001°
• Cell volume: 1455.36 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No