Information card for entry 4110629

Structure parameters

• Formula: C91 H102 B Cl6 N6 Yb2
• Calculated formula: C89.25 H96 B Cl2.5 N6 Yb2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Yb]123456789%10([n]%11ccccc%11c%11[n]1c(c1[n]2cccc1)c1[n]2[Yb]%12%13%14%15%16%17%18%19([n]%20ccccc%20c%112)([n]2c1cccc2)([c]1([c]%13([c]%12([c]%18([c]1%19C)C)C)C)C)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)[c]1([c]%10([c]7([c]8([c]91C)C)C)C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Ytterbocene Charge-Transfer Molecular Wire Complexes
• Authors of publication: Christin N. Carlson; Christopher J. Kuehl; Ryan E. Da Re; Jacqueline M. Veauthier; Eric J. Schelter; Ashley E. Milligan; Brian L. Scott; Eric D. Bauer; J. D. Thompson; David E. Morris; Kevin D. John
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 7230 - 7241
• a: 35.218 ± 0.011 Å
• b: 14.702 ± 0.005 Å
• c: 37.941 ± 0.011 Å
• α: 90°
• β: 114.365 ± 0.005°
• γ: 90°
• Cell volume: 17895 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 2.507
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No