Information card for entry 2013737

Structure parameters

• Chemical name: Poly[sodium-μ~4~-3,5-dicarboxybenzenesulfonate- κ^4^O:O':O'':O'''-μ~2~-urea-κ^2^O:N] monohydrate]
• Formula: C9 H11 N2 Na O9 S
• Calculated formula: C9 H11 N2 Na O9 S
• SMILES: [Na+].C(=O)(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.C(=O)(N)N.O
• Title of publication: Polymeric sodium 3,5-dicarboxybenzenesulfonate‒urea‒water (1/1/1)
• Authors of publication: Stoś, Elżbieta; Lis, Tadeusz; Videnova-Adrabińska, Veneta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: m114 - m116
• a: 8.203 ± 0.003 Å
• b: 11.566 ± 0.004 Å
• c: 14.534 ± 0.004 Å
• α: 90°
• β: 91.025 ± 0.003°
• γ: 90°
• Cell volume: 1378.7 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes