Information card for entry 2207347

Structure parameters

• Chemical name: Bis(dimethylammonium) di-μ-pyrazole-3,5-dicarboxylato(3-)-bis[aquacopper(II)] monohydrate
• Formula: C14 H24 Cu2 N6 O11
• Calculated formula: C14 H24 Cu2 N6 O11
• SMILES: C[NH2+]C.C[NH2+]C.O.[Cu]123(OC(=O)c4[n]2[n]2[Cu]5(OC(=O)c2c4)(OC(=O)c2[n]5[n]3c(c2)C(=O)O1)[OH2])[OH2]
• Title of publication: Bis(dimethylammonium) di-μ-pyrazole-3,5-dicarboxylato(3‒)-bis[aquacopper(II)] monohydrate
• Authors of publication: Xin-Hua Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m2405 - m2407
• a: 9.2094 ± 0.0007 Å
• b: 10.6365 ± 0.0008 Å
• c: 12.6853 ± 0.001 Å
• α: 109.775 ± 0.001°
• β: 111.109 ± 0.001°
• γ: 91.252 ± 0.002°
• Cell volume: 1076.14 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes