Information card for entry 2221324

Structure parameters

• Chemical name: 2,6-Bis(4-methoxybenzylidene)cyclohexanone
• Formula: C22 H22 O3
• Calculated formula: C22 H22 O3
• SMILES: O=C1/C(=C/c2ccc(OC)cc2)CCC/C1=C\c1ccc(OC)cc1
• Title of publication: 2,6-Bis(4-methoxybenzylidene)cyclohexanone
• Authors of publication: Liu, Deyun; Chen, Guohua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o928
• a: 9.0129 ± 0.0008 Å
• b: 9.4874 ± 0.001 Å
• c: 20.9416 ± 0.0017 Å
• α: 90°
• β: 100.518 ± 0.001°
• γ: 90°
• Cell volume: 1760.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.1617
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes