Information card for entry 2209141

Structure parameters

• Chemical name: 1,5-Bis(4-methylphenyl)-3-phenylpentane-1,5-dione
• Formula: C25 H24 O2
• Calculated formula: C25 H24 O2
• SMILES: O=C(CC(CC(=O)c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: 1,5-Bis(4-methylphenyl)-3-phenylpentane-1,5-dione
• Authors of publication: Lei Huang; Xian-Qiang Huang; Dong-Yan Xu; Jian-Min Dou; Da-Cheng Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2425 - o2426
• a: 5.715 ± 0.003 Å
• b: 15.848 ± 0.008 Å
• c: 21.386 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1937 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes