Information card for entry 2216814

Structure parameters

• Common name: Dipotassium 4,4'-biphenyldisulfonate dihyrate
• Chemical name: dipotassium biphenyl-4,4'-disulfonate dihydrate
• Formula: C12 H12 K2 O8 S2
• Calculated formula: C12 H12 K2 O8 S2
• SMILES: [K+].[K+].S(=O)(=O)([O-])c1ccc(c2ccc(S(=O)(=O)[O-])cc2)cc1.O.O
• Title of publication: Dipotassium biphenyl-4,4'-disulfonate dihydrate: a coordination polymer
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3056 - m3057
• a: 5.8316 ± 0.001 Å
• b: 19.691 ± 0.007 Å
• c: 14.623 ± 0.002 Å
• α: 90°
• β: 98.953 ± 0.013°
• γ: 90°
• Cell volume: 1658.7 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes