Information card for entry 2233032

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[triaquacopper(II)]-μ-2,2'-bipyridine-3,3'-dicarboxylato- κ^3^<i>N</i>,<i>N</i>':<i>O</i>] monohydrate]
• Formula: C12 H14 Cu N2 O8
• Calculated formula: C12 H14 Cu N2 O8
• SMILES: [Cu]1([OH2])([OH2])([OH2])([n]2c(c3[n]1cccc3C(=O)[O-])c(ccc2)C(=O)[O-])OC(=O)c1ccc[n]2[Cu]([OH2])([OH2])([OH2])[n]3c(c12)c(ccc3)C(=O)[O-].O.O
• Title of publication: <i>catena</i>-Poly[[[triaquacopper(II)]-μ-2,2'-bipyridine-3,3'-dicarboxylato-κ^3^<i>N</i>,<i>N</i>':<i>O</i>] monohydrate]
• Authors of publication: Wu, Qihui; Wang, Fuxiang; Jiang, Nanqing; Cao, Li; Pan, Qinhe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1710 - m1711
• a: 9.95 ± 0.004 Å
• b: 9.161 ± 0.004 Å
• c: 15.974 ± 0.007 Å
• α: 90°
• β: 96.848 ± 0.008°
• γ: 90°
• Cell volume: 1445.7 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes