Information card for entry 4109818

Structure parameters

• Chemical name: [bis(3,6-di-tert-butyl-o-benzosemiquinonato)(pyridine)copper(II)] toluene solvate
• Formula: C40 H52 Cu N O4
• Calculated formula: C40 H45 Cu N O4
• 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: 10.3509 ± 0.0015 Å
• b: 10.3509 ± 0.0015 Å
• c: 36.281 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3887.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No