Information card for entry 2015712

Structure parameters

• Chemical name: Poly[[di-μ~3~-acetato-di-μ~2~-aqua-diaqua-di-μ~3~-hydroxo-tricopper(II)] 1,5-naphthalenedisulfonate]
• Formula: C14 H22 Cu3 O16 S2
• Calculated formula: C14 H22 Cu3 O16 S2
• SMILES: [Cu]1234([OH2][Cu]5([OH]1[Cu]16(OC(=[O][Cu]([OH2]1)[OH]56)C)[OH2])([O]=C(O2)C)[OH2])[OH2][Cu]1([OH]3[Cu]([OH2])([OH]1)(OC(=O)C)[OH2])([O]=C(O4)C)[OH2].S(=O)(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-].S(=O)(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-]
• Title of publication: Poly[[di-μ~3~-acetato-di-μ~2~-aqua-diaqua-di-μ~3~-hydroxo-tricopper(II)] naphthalene-1,5-disulfonate]
• Authors of publication: Kong, Li-Li; Gao, Shan; Huo, Li-Hua; Zhao, Hui
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m632 - m634
• a: 5.6035 ± 0.0011 Å
• b: 8.9812 ± 0.0018 Å
• c: 12.119 ± 0.002 Å
• α: 86.31 ± 0.03°
• β: 77.38 ± 0.03°
• γ: 77.56 ± 0.03°
• Cell volume: 581.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0209
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes