Information card for entry 2019169

Structure parameters

• Chemical name: Poly[μ-aqua-aqua-μ~9~-(2,4-dicarboxy-5-sulfonatobenzoato)-dipotassium(I)]
• Formula: C9 H8 K2 O11 S
• Calculated formula: C9 H8 K2 O11 S
• SMILES: [K+].[K+].S(=O)(=O)([O-])c1c(cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O.O.O
• Title of publication: A three-dimensional polymeric potassium complex of 5-sulfonobenzene-1,2,4-tricarboxylic acid: poly[μ-aqua-aqua-μ~9~-(2,4-dicarboxy-5-sulfonatobenzoato)-dipotassium(I)]
• Authors of publication: Xiong, Wei-Lu; Wang, Yu-Ling; Liu, Qing-Yan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1132 - 1135
• a: 11.4108 ± 0.0006 Å
• b: 7.1795 ± 0.0004 Å
• c: 16.9372 ± 0.0009 Å
• α: 90°
• β: 95.774 ± 0.001°
• γ: 90°
• Cell volume: 1380.52 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No