Information card for entry 4110630

Structure parameters

• Formula: C102 H120 N6 Yb2
• Calculated formula: C74 H88 N6 Yb2
• SMILES: [n]12ccccc1c1[n]3[Yb]456789%10%112([c]2([c]4([c]5([c]6([c]72C)CC)C)C)C)([c]2([c]8([c]9([c]%10([c]%112C)C)C)CC)C)[n]2c(c3cc(c1)c1cc3[n]4c(c1)c1[n](cccc1)[Yb]156789%10%114([c]4([c]1([c]5([c]6([c]74C)C)C)CC)C)([n]1ccccc31)[c]1([c]8([c]9([c]%10([c]%111C)CC)C)C)C)cccc2
• 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: 19.553 ± 0.005 Å
• b: 11.027 ± 0.003 Å
• c: 16.878 ± 0.004 Å
• α: 90°
• β: 91.985 ± 0.005°
• γ: 90°
• Cell volume: 3636.9 ± 1.6 ų
• Cell temperature: 141 ± 1 K
• Ambient diffraction temperature: 141 ± 1 K
• Number of distinct elements: 4
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No