Information card for entry 2236167

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-(3,3-Diphenylallylidene)-3-nitroaniline
• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: O=N(=O)c1cc(/N=C/C=C(c2ccccc2)c2ccccc2)ccc1
• Title of publication: (<i>E</i>)-<i>N</i>-(3,3-Diphenylallylidene)-3-nitroaniline
• Authors of publication: Cha, Joo Hwan; Kang, Yong Koo; Cho, Yong Seo; Lee, Jae Kyun; Woo, Jae Choon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3030
• a: 5.8625 ± 0.0007 Å
• b: 22.825 ± 0.003 Å
• c: 12.637 ± 0.0017 Å
• α: 90°
• β: 94.772 ± 0.004°
• γ: 90°
• Cell volume: 1685.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes