Information card for entry 2225594

Structure parameters

• Chemical name: 3-(3-Bromo-4-methoxyphenyl)-1,5-diphenylpentane-1,5-dione
• Formula: C24 H21 Br O3
• Calculated formula: C24 H21 Br O3
• SMILES: C(=O)(CC(CC(=O)c1ccccc1)c1cc(Br)c(OC)cc1)c1ccccc1
• Title of publication: 3-(3-Bromo-4-methoxyphenyl)-1,5-diphenylpentane-1,5-dione
• Authors of publication: Dutkiewicz, Grzegorz; Chidan Kumar, C. S.; Yathirajan, H. S.; Narayana, B.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o816
• a: 12.7305 ± 0.0004 Å
• b: 7.14024 ± 0.00019 Å
• c: 22.8133 ± 0.0008 Å
• α: 90°
• β: 105.602 ± 0.003°
• γ: 90°
• Cell volume: 1997.29 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes