Information card for entry 4111198

Structure parameters

• Formula: C50 H78 Y2
• Calculated formula: C50 H78 Y2
• SMILES: [Y]123456789%10([c]%11([c]1([c]2([c]3([c]4%11C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)[C]12([Y]345678%11%12([c]%13([c]3([c]4([c]5([c]6%13C)C)C)C)C)([c]3([c]%12([c]%11([c]8([c]73C)C)C)C)C)(C1)[CH2]%102)C9.C1CCCCC1
• Title of publication: Planar Trimethylenemethane Dianion Chemistry of Lanthanide Metallocenes: Synthesis, Structure, Density Functional Theory Analysis, and Reactivity of [(C5Me5)2Ln]2[μ-η3:η3-C(CH2)3] Complexes
• Authors of publication: William J. Evans; Timothy M. Champagne; Joseph W. Ziller; Nikolas Kaltsoyannis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16178 - 16189
• a: 10.9985 ± 0.0016 Å
• b: 14.343 ± 0.002 Å
• c: 15.421 ± 0.002 Å
• α: 78.893 ± 0.003°
• β: 74.856 ± 0.003°
• γ: 76.397 ± 0.002°
• Cell volume: 2259.9 ± 0.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No