Information card for entry 2205339

Structure parameters

• Chemical name: catena-Poly[[]tetraaqua(3-carboxy-4-hydroxybenzenesulfonato)strontium(II)]- μ~3~-3-carboxy-4-hydroxybenzenesulfonato] dihydrate]
• Formula: C14 H22 O18 S2 Sr
• Calculated formula: C14 H22 O18 S2 Sr
• SMILES: [Sr]1([OH2])([OH2])([OH2])([OH2])(OS(=O)(=[O]2)c3ccc(O)c(c3)C(=O)O)OS(=O)(=O)c3ccc(O)c(c3)C(O)=[O][Sr]([OH2])([OH2])([OH2])([OH2])(OS(=O)(=O)c3ccc(O)c(c3)C(=O)O)(OS(=O)(=O)c3ccc(O)c(c3)C(O)=[O]1)OS(=O)(=O)c1ccc(O)c(c1)C(O)=[O][Sr]2([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c1ccc(O)c(c1)C(=O)O.O.O.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[tetraaqua(3-carboxy-4-hydroxybenzenesulfonato)strontium(II)]-μ~3~-3-carboxy-4-hydroxybenzenesulfonato] dihydrate]
• Authors of publication: Dao-Li An; Shan Gao; Li-Hua Huo; Jian-Rong Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m417 - m419
• a: 6.893 ± 0.001 Å
• b: 7.078 ± 0.001 Å
• c: 24.754 ± 0.005 Å
• α: 96.41 ± 0.03°
• β: 90.83 ± 0.03°
• γ: 108.49 ± 0.03°
• Cell volume: 1136.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes