Information card for entry 2227011

Structure parameters

• Common name: 2,5-dihydroxyterephthalic acid dihydrate
• Chemical name: 2,5-dihydroxybenzene-1,4-dicarboxylic acid dihydrate
• Formula: C8 H10 O8
• Calculated formula: C8 H10 O8
• SMILES: OC(=O)c1cc(O)c(cc1O)C(=O)O.O.O
• Title of publication: 2,5-Dihydroxyterephthalic acid dihydrate
• Authors of publication: Cheng, Po-Wen; Cheng, Chi-Feng; Chun-Ting, Yeh; Lin, Chia-Her
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1928
• a: 5.1883 ± 0.001 Å
• b: 17.545 ± 0.004 Å
• c: 5.499 ± 0.0012 Å
• α: 90°
• β: 103.03 ± 0.01°
• γ: 90°
• Cell volume: 487.68 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.1348
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes