Information card for entry 2205068

Structure parameters

• Chemical name: Bis(2,2'-bipyridine)(3-carboxy-4-hydroxybenzenesulfonato)copper(II) 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C34 H26 Cu N4 O12 S2
• Calculated formula: C34 H26 Cu N4 O12 S2
• SMILES: [Cu]12(OS(=O)(=O)c3ccc(O)c(c3)C(=O)O)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O
• Title of publication: Bis(2,2'-bipyridine)(3-carboxy-4-hydroxybenzenesulfonato)copper(II) 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Gao, Shan; Huo, Li-Hua; Zhao, Hui; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m290 - m292
• a: 8.343 ± 0.002 Å
• b: 12.302 ± 0.003 Å
• c: 17.54 ± 0.004 Å
• α: 98.82 ± 0.03°
• β: 102.77 ± 0.03°
• γ: 97.7 ± 0.03°
• Cell volume: 1708.4 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.147
• 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: Yes