Information card for entry 7008743

Structure parameters

• Formula: C12 H27 Cu3 Na3 O24
• Calculated formula: C12 H25 Cu3 Na3 O24
• SMILES: [Cu]12OC(=O)C[C@H]3O[Cu]4(OC3=O)OC(=O)C[C@@H](O4)C(=O)O[Cu]OC(=O)C[C@H](O1)C(=O)O2.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.[Cu]12OC(=O)C[C@@H]3O[Cu]4(OC3=O)OC(=O)C[C@H](O4)C(=O)O[Cu]OC(=O)C[C@@H](O1)C(=O)O2.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O
• Title of publication: Electron delocalisation in a trinuclear copper(ii) complex: high-field EPR characterization and magnetic properties of Na3[Cu3(mal)3(H2O)]·8H2O
• Authors of publication: Gautier-Luneau, Isabelle; Phanon, Delphine; Duboc, Carole; Luneau, Dominique; Pierre, Jean-Louis
• Journal of publication: Dalton Transactions
• Year of publication: 2005
• Journal issue: 23
• Pages of publication: 3795
• a: 7.384 ± 0.001 Å
• b: 11.296 ± 0.001 Å
• c: 16.211 ± 0.001 Å
• α: 93.54 ± 0.01°
• β: 94.13 ± 0.01°
• γ: 106.72 ± 0.01°
• Cell volume: 1286.8 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0559
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections: 1.896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.896
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No