Information card for entry 2208316

Structure parameters

• Chemical name: Methyl 4-bromobenzoate
• Formula: C8 H7 Br O2
• Calculated formula: C8 H7 Br O2
• SMILES: Brc1ccc(cc1)C(=O)OC
• Title of publication: Methyl 4-bromobenzoate
• Authors of publication: Bolte, Michael; Wissler, Jörg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1192 - o1193
• a: 13.8485 ± 0.0018 Å
• b: 5.8921 ± 0.0008 Å
• c: 19.613 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1600.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes