Information card for entry 2223080

Structure parameters

• Chemical name: (1<i>E</i>,4<i>E</i>)-1,5-Bis(2,4-dimethylphenyl)penta-1,4-dien-3-one
• Formula: C21 H22 O
• Calculated formula: C21 H22 O
• SMILES: O=C(/C=C/c1ccc(cc1C)C)/C=C/c1c(cc(cc1)C)C
• Title of publication: (1<i>E</i>,4<i>E</i>)-1,5-Bis(2,4-dimethylphenyl)penta-1,4-dien-3-one
• Authors of publication: Feng, Zhiguo; Li, Junhua; Lin, Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2275
• a: 4.9548 ± 0.0007 Å
• b: 26.555 ± 0.004 Å
• c: 12.9632 ± 0.0019 Å
• α: 90°
• β: 94.09 ± 0.003°
• γ: 90°
• Cell volume: 1701.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0906
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes