Information card for entry 2214985

Structure parameters

• Chemical name: Hexaaquacopper(II) bis(4-hydroxybenzenesulfonate)
• Formula: C12 H22 Cu O14 S2
• Calculated formula: C12 H22 Cu O14 S2
• SMILES: c1(ccc(O)cc1)S(=O)(=O)[O-].[OH2][Cu]([OH2])([OH2])([OH2])([OH2])[OH2].c1(ccc(cc1)O)S(=O)(=O)[O-]
• Title of publication: Hexaaquacopper(II) bis(4-hydroxybenzenesulfonate)
• Authors of publication: Liu, Yin-Qiu; Zeng, Xi-Rui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2414 - m2414
• a: 6.9299 ± 0.0013 Å
• b: 6.1868 ± 0.0012 Å
• c: 23.531 ± 0.004 Å
• α: 90°
• β: 91.528 ± 0.002°
• γ: 90°
• Cell volume: 1008.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes