Information card for entry 2217984

Structure parameters

• Chemical name: 4-Bromophenyl benzoate
• Formula: C13 H9 Br O2
• Calculated formula: C13 H9 Br O2
• SMILES: Brc1ccc(OC(=O)c2ccccc2)cc1
• Title of publication: 4-Bromophenyl benzoate
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Babitha, K. S.; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o771
• a: 7.748 ± 0.001 Å
• b: 5.5946 ± 0.0007 Å
• c: 26.814 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1162.3 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes