Information card for entry 2225024

Structure parameters

• Chemical name: Octaaquabis(μ~2~-1<i>H</i>-pyrazole-3,5-dicarboxylato)tricopper(II) tetrahydrate
• Formula: C10 H26 Cu3 N4 O20
• Calculated formula: C10 H26 Cu3 N4 O20
• SMILES: c12cc3C(O[Cu]4(n3[n]2[Cu](OC1=O)([OH2])([OH2])[OH2])(n1c(cc2C(=O)O[Cu]([n]12)([OH2])([OH2])[OH2])C(=O)O4)([OH2])[OH2])=O.O.O.O.O
• Title of publication: Octaaquabis(μ~2~-1<i>H</i>-pyrazole-3,5-dicarboxylato)tricopper(II) tetrahydrate
• Authors of publication: Li, Zhi-Gang; Li, Shao-Ai; Liu, De-Quan; Huang, Yi-Hua; Xu, Jing-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: m216
• a: 8.9455 ± 0.0006 Å
• b: 9.1018 ± 0.0007 Å
• c: 9.1125 ± 0.0007 Å
• α: 103.485 ± 0.001°
• β: 90.924 ± 0.001°
• γ: 117.505 ± 0.001°
• Cell volume: 633.31 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes