Information card for entry 4309747

Structure parameters

• Formula: C46 H60 Cu3 N7 O7
• Calculated formula: C46 H60 Cu3 N7 O7
• SMILES: [Cu]12(OC(=O)c3ccccc3)[O]3[Cu](OC(=O)c4ccccc4)([n]4n1ccc4)n1[n]([Cu]3(OC(=O)c3ccccc3)n3[n]2ccc3)ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: First Structural Characterization of a Delocalized, Mixed-Valent, Triangular Cu37+ Species: Chemical and Electrochemical Oxidation of a CuII3(μ3-O) Pyrazolate and Electronic Structure of the Oxidation Product
• Authors of publication: Gellert Mezei; John E. McGrady; Raphael G. Raptis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7271 - 7273
• a: 21.503 ± 0.003 Å
• b: 18.071 ± 0.003 Å
• c: 25.455 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9891 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No