Information card for entry 2223846

Structure parameters

• Chemical name: Poly[[aqua(μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')(μ~3~-2-nitro-5- sulfonatobenzoato-κ^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^5^)copper(II)] 4,4'-bipyridine hemisolvate]
• Formula: C22 H17 Cu N4 O8 S
• Calculated formula: C22 H17 Cu N4 O8 S
• SMILES: [Cu]12([OH2])([n]3ccc(cc3)c3ccncc3)OC(c3cc(ccc3N(=O)=O)S(=O)(=O)[O-])=[O][Cu]([OH2])(OC(=[O]1)c1cc(ccc1N(=O)=O)S(=O)(=O)[O-])[n]1ccc(cc1)c1cc[n](cc1)[Cu]1([OH2])([n]3ccc(cc3)c3ccncc3)OC(c3cc(ccc3N(=O)=O)S(=O)(=O)[O-])=[O][Cu]([OH2])(OC(=[O]1)c1cc(ccc1N(=O)=O)S(=O)(=O)[O-])[n]1ccc(cc1)c1cc[n]2cc1.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1
• Title of publication: Poly[[aqua(μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')(μ~3~-2-nitro-5-sulfonatobenzoato-κ^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^5^)copper(II)] 4,4'-bipyridine hemisolvate]
• Authors of publication: Zhang, Zheyu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m1272 - m1273
• a: 11.4549 ± 0.0017 Å
• b: 11.0447 ± 0.0016 Å
• c: 17.089 ± 0.003 Å
• α: 90°
• β: 92.738 ± 0.003°
• γ: 90°
• Cell volume: 2159.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1346
• 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