Information card for entry 4106662

Structure parameters

• Formula: C99 H115 B2 Cl3 N10 O11 Ru2
• Calculated formula: C98 H114 B2 N10 O11 Ru2
• SMILES: C12c3cccc[n]3[Ru]34(N1N(C(=O)N(C(C)C)N=2)C(C)C)(OC(=CC(C)=[O]3)C)OC(=CC(C)=[O]4)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCOCC
• Title of publication: Electronic Structure Investigations of Neutral and Charged Ruthenium Bis(β-diketonate) Complexes of Redox-Active Verdazyl Radicals
• Authors of publication: Stephen D. J. McKinnon; Brian O. Patrick; A. B. P. Lever; Robin G. Hicks
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13587 - 13603
• a: 10.9465 ± 0.0016 Å
• b: 28.851 ± 0.005 Å
• c: 32.054 ± 0.005 Å
• α: 90°
• β: 94.241 ± 0.007°
• γ: 90°
• Cell volume: 10095 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No