Information card for entry 2205873

Structure parameters

• Chemical name: (E,E)-2-(4-Methylphenylmethylene)-6-(4-nitrophenylmethylene)cyclohexanone
• Formula: C21 H19 N O3
• Calculated formula: C21 H19 N O3
• SMILES: N(=O)(=O)c1ccc(/C=C2/C(=O)C(=C/c3ccc(cc3)C)/CCC2)cc1
• Title of publication: (<i>E,E</i>)-2-(4-Methylphenylmethylene)-6-(4-nitrophenylmethylene)cyclohexanone
• Authors of publication: Quail, J. Wilson; Doroudi, Alireza; Pati, Hari N.; Das, Umashankar; Dimmock, Jonathan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1795 - o1797
• a: 7.5713 ± 0.0003 Å
• b: 10.9972 ± 0.0004 Å
• c: 20.0451 ± 0.0006 Å
• α: 90°
• β: 101.55 ± 0.002°
• γ: 90°
• Cell volume: 1635.22 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0815
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes