Information card for entry 2230848

Structure parameters

• Common name: <i>para</i>-bromobenzoic acid anhydride
• Chemical name: 4-Bromobenzoyl 4-bromobenzoate monohydrate
• Formula: C14 H10 Br2 O4
• Calculated formula: C14 H10 Br2 O4
• SMILES: O=C(c1ccc(cc1)Br)OC(=O)c1ccc(cc1)Br.O
• Title of publication: 4-Bromobenzoyl 4-bromobenzoate monohydrate
• Authors of publication: Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1662
• a: 12.6118 ± 0.0003 Å
• b: 28.2378 ± 0.0007 Å
• c: 3.8898 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1385.27 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes