Information card for entry 2205983

Structure parameters

• Chemical name: 4,6-Dibenzoyl-1,3-dimethylbenzene
• Formula: C22 H18 O2
• Calculated formula: C22 H18 O2
• SMILES: c1(ccccc1)C(=O)c1c(cc(c(c1)C(=O)c1ccccc1)C)C
• Title of publication: 4,6-Dibenzoyl-1,3-dimethylbenzene
• Authors of publication: Wu, Wen-Yuan; Li, Yong-Xiu; Li, Yi-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1828 - o1829
• a: 9.7934 ± 0.001 Å
• b: 8.4835 ± 0.0009 Å
• c: 20.509 ± 0.002 Å
• α: 90°
• β: 91.098 ± 0.002°
• γ: 90°
• Cell volume: 1703.6 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes