Information card for entry 2205874

Structure parameters

• Chemical name: (E,E)-2-(4-Fluorophenylmethylene)-6-(4-nitrophenylmethylene)cyclohexanone
• Formula: C20 H16 F N O3
• Calculated formula: C20 H16 F N O3
• SMILES: O=C1/C(=C/c2ccc(F)cc2)CCC\C1=C/c1ccc(N(=O)=O)cc1
• Title of publication: (<i>E</i>,<i>E</i>)-2-(4-Fluorophenylmethylene)-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: o1774 - o1776
• a: 15.5155 ± 0.0007 Å
• b: 13.6328 ± 0.0009 Å
• c: 7.7777 ± 0.0006 Å
• α: 90°
• β: 101.344 ± 0.003°
• γ: 90°
• Cell volume: 1613 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1125
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes