Information card for entry 2202943

Structure parameters

• Formula: C8 H10 Br2 O4
• Calculated formula: C8 H10 Br2 O4
• SMILES: OC(=O)C1(Br)CCC(CC1)(Br)C(=O)O
• Title of publication: <i>trans</i>-1,4-Dibromocyclohexane-1,4-dicarboxylic acid
• Authors of publication: Echeverría, Gustavo A.; Goeta, Andrés; Barón, Máximo; Punte, Graciela
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o959 - o961
• a: 10.5125 ± 0.0008 Å
• b: 8.3836 ± 0.0005 Å
• c: 11.2817 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 994.29 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes