Information card for entry 2016912

Structure parameters

• Chemical name: Poly[[hexaaquadi-μ-hydroxido-bis(μ-3-nitrophthalato)tricopper(II)] dihydrate]
• Formula: C16 H24 Cu3 N2 O22
• Calculated formula: C16 H24 Cu3 N2 O22
• SMILES: C1(c2cccc(c2C(=O)[O-])N(=O)=O)=[O][Cu]234([OH2][Cu](OC(c5cccc(c5C(=O)[O-])N(=O)=O)=[O]3)([OH]2)([OH2])[OH2])[OH][Cu](O1)([OH2]4)([OH2])[OH2].O.O
• Title of publication: Poly[[di-μ-aqua-tetraaquadi-μ-hydroxido-bis(μ~3~-3-nitrophthalato)tricopper(II)] dihydrate]
• Authors of publication: Wang, Feng-Qin; Lu, Fan-Li; Wei, Bin; Zhao, Yong-Nan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m42 - m44
• a: 7.2192 ± 0.0014 Å
• b: 8.3899 ± 0.0017 Å
• c: 11.191 ± 0.002 Å
• α: 74.81 ± 0.03°
• β: 84.38 ± 0.03°
• γ: 74.77 ± 0.03°
• Cell volume: 630.9 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes