Information card for entry 4109816

Structure parameters

• Chemical name: bis(3,6-di-tert-butyl-o-benzosemiquinonato)copper(II)
• Formula: C28 H40 Cu O4
• Calculated formula: C28 H40 Cu O4
• SMILES: c12c(C(C)(C)C)ccc(C(C)(C)C)c2O[Cu]2(Oc3c(c(C(C)(C)C)ccc3C(C)(C)C)O2)O1
• Title of publication: Ligand Effects on the Ferro- to Antiferromagnetic Exchange Ratio in Bis(o-Semiquinonato)copper(II)
• Authors of publication: Victor I. Ovcharenko; Elena V. Gorelik; Sergey V. Fokin; Galina V. Romanenko; Vladimir N. Ikorskii; Anna V. Krashilina; Vladimir K. Cherkasov; Gleb A. Abakumov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10512 - 10521
• a: 9.859 ± 0.002 Å
• b: 11.654 ± 0.003 Å
• c: 12.09 ± 0.003 Å
• α: 90°
• β: 94.391 ± 0.005°
• γ: 90°
• Cell volume: 1385 ± 0.6 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 4
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.57
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No