Information card for entry 2225374

Structure parameters

• Chemical name: (2<i>E</i>,6<i>E</i>)-2,6-Bis(2,4,5-trimethoxybenzylidene)cyclohexanone
• Formula: C26 H30 O7
• Calculated formula: C26 H30 O7
• SMILES: COc1cc(OC)c(cc1/C=C1\CCC/C(=C\c2cc(OC)c(cc2OC)OC)C1=O)OC
• Title of publication: (2<i>E</i>,6<i>E</i>)-2,6-Bis(2,4,5-trimethoxybenzylidene)cyclohexanone
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Balaji, G. L.; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o630 - o631
• a: 9.0943 ± 0.0001 Å
• b: 13.4947 ± 0.0001 Å
• c: 18.8293 ± 0.0002 Å
• α: 90°
• β: 100.449 ± 0.001°
• γ: 90°
• Cell volume: 2272.5 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1169
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes