Information card for entry 2234923

Structure parameters

• Chemical name: <i>catena</i>-Poly[[(tetraaquacadmium)-μ-4,4'-bipyridine- κ^2^<i>N</i>:<i>N</i>'] 4-hydroxy-3-sulfonatobenzoate monohydrate]
• Formula: C17 H22 Cd N2 O11 S
• Calculated formula: C17 H22 Cd N2 O11 S
• SMILES: [Cd]([OH2])([OH2])([n]1ccc(cc1)c1cc[n]([Cd]([OH2])([OH2])([OH2])[OH2])cc1)([OH2])([OH2])[n]1ccc(cc1)c1ccncc1.S(=O)(=O)([O-])c1c(O)ccc(C(=O)[O-])c1.O.S(=O)(=O)([O-])c1c(O)ccc(C(=O)[O-])c1.O
• Title of publication: <i>catena</i>-Poly[[(tetraaquacadmium)-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 4-hydroxy-3-sulfonatobenzoate monohydrate]
• Authors of publication: Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m715
• a: 16.3246 ± 0.001 Å
• b: 15.3063 ± 0.0011 Å
• c: 16.5084 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4124.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes