Information card for entry 4103657

Structure parameters

• Common name: cyb5dmb
• Chemical name: cyb5
• Formula: C32 H42 N2 Yb
• Calculated formula: C32 H42 N2 Yb
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Yb]167892345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)[n]1cc(ccc1c1ccc(c[n]91)C)C)C)C)C)C
• Title of publication: Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of Methyl-Substituted Bipyridines
• Authors of publication: Corwin H. Booth; Daniel Kazhdan; Evan L. Werkema; Marc D. Walter; Wayne W. Lukens; Eric D. Bauer; Yung-Jin Hu; Laurent Maron; Odile Eisenstein; Martin Head-Gordon; Richard A. Andersen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17537 - 17549
• a: 18.0976 ± 0.0018 Å
• b: 15.994 ± 0.0016 Å
• c: 19.676 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5695.3 ± 1 ų
• Cell temperature: 156 ± 2 K
• Ambient diffraction temperature: 156 ± 2 K
• Number of distinct elements: 4
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No