Information card for entry 4109820

Structure parameters

• Chemical name: [bis(3,6-di-tert-butyl-o-benzosemiquinonato) (2-(pyridine-3-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl)) copper(II)] benzene solvate
• Formula: C46 H62 Cu N3 O6
• Calculated formula: C46 H62 Cu N3 O6
• SMILES: [Cu]12(Oc3c(C(C)(C)C)ccc(C(C)(C)C)c3O1)(Oc1c(C(C)(C)C)ccc(C(C)(C)C)c1O2)[n]1cc(C2=N(=O)C(C)(C)C(C)(C)[N]2=O)ccc1.c1ccccc1
• 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: 22.851 ± 0.003 Å
• b: 11.908 ± 0.0017 Å
• c: 17.448 ± 0.003 Å
• α: 90°
• β: 108.99 ± 0.003°
• γ: 90°
• Cell volume: 4489.4 ± 1.2 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.672
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No