Information card for entry 2219311

Structure parameters

• Chemical name: 2,5-Dibromoterephthalic acid dihydrate
• Formula: C8 H8 Br2 O6
• Calculated formula: C8 H8 Br2 O6
• SMILES: OC(=O)c1cc(Br)c(cc1Br)C(=O)O.O.O
• Title of publication: 2,5-Dibromoterephthalic acid dihydrate
• Authors of publication: Song, Guang-Liang; Liu, Shan; Liu, Hua-Jun; Zeng, Tao; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1860
• a: 10.67 ± 0.002 Å
• b: 7.413 ± 0.001 Å
• c: 7.074 ± 0.001 Å
• α: 90°
• β: 92.74 ± 0.03°
• γ: 90°
• Cell volume: 558.89 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes