Information card for entry 7013824

Structure parameters

• Formula: C22 H38 Cu2 N6 O10
• Calculated formula: C22 H38 Cu2 N6 O10
• SMILES: [Cu]123(n4[n]5[Cu]6(OC(=O)c5cc4C(=O)O1)([n]1n2c(cc1C(=O)O6)C(=O)O3)[OH2])[OH2].[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: The building block approach to extended solids: 3,5-pyrazoledicarboxylate coordination compounds of increasing dimensionality.
• Authors of publication: King, Philippa; Clérac, Rodolphe; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 6
• Pages of publication: 852 - 861
• a: 12.1421 ± 0.0007 Å
• b: 17.6251 ± 0.0014 Å
• c: 13.6226 ± 0.0008 Å
• α: 90°
• β: 101.174 ± 0.007°
• γ: 90°
• Cell volume: 2860 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No