Information card for entry 2233644

Structure parameters

• Chemical name: 1,3-Bis(biphenyl-4-yl)-2,2-dibromo-3-oxopropyl acetate
• Formula: C29 H22 Br2 O3
• Calculated formula: C29 H22 Br2 O3
• SMILES: BrC(Br)(C(OC(=O)C)c1ccc(cc1)c1ccccc1)C(=O)c1ccc(cc1)c1ccccc1
• Title of publication: 1,3-Bis(biphenyl-4-yl)-2,2-dibromo-3-oxopropyl acetate
• Authors of publication: Jasinski, Jerry P.; Golen, James A.; Siddaraju, B. P.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o362 - o363
• a: 12.0497 ± 0.0014 Å
• b: 20.842 ± 0.002 Å
• c: 9.9482 ± 0.001 Å
• α: 90°
• β: 98.743 ± 0.01°
• γ: 90°
• Cell volume: 2469.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.099
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes