Information card for entry 2228483

Structure parameters

• Chemical name: (2<i>E</i>,6<i>E</i>)-2,6-Bis(2-fluoro-5-methoxybenzylidene)cyclohexan-1-one
• Formula: C22 H20 F2 O3
• Calculated formula: C22 H20 F2 O3
• SMILES: COc1ccc(c(c1)/C=C1\CCC/C(=C\c2cc(OC)ccc2F)C1=O)F
• Title of publication: (2<i>E</i>,6<i>E</i>)-2,6-Bis(2-fluoro-5-methoxybenzylidene)cyclohexan-1-one
• Authors of publication: Chen, Linfeng; Zhang, Li; Wang, Zhe; Wu, Yunjie; Liang, Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3309
• a: 9.2334 ± 0.001 Å
• b: 9.7601 ± 0.0011 Å
• c: 21.433 ± 0.002 Å
• α: 90.195 ± 0.002°
• β: 100.568 ± 0.002°
• γ: 92.934 ± 0.002°
• Cell volume: 1896.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes