Information card for entry 4111199

Structure parameters

• Formula: C76 H100 O2 Sm2
• Calculated formula: C76 H100 O2 Sm2
• SMILES: [Sm]12345678(OC(CC(=C)CC(O[Sm]9%10%11%12%13%14%15%16([c]%17([c]9([c]%10([c]%11([c]%12%17C)C)C)C)C)[c]9([c]%13([c]%14([c]%15([c]%169C)C)C)C)C)(c9ccccc9)c9ccccc9)(c9ccccc9)c9ccccc9)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.CCCCCC
• 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: 18.4167 ± 0.0016 Å
• b: 21.6057 ± 0.0018 Å
• c: 35.253 ± 0.003 Å
• α: 90°
• β: 105.023 ± 0.002°
• γ: 90°
• Cell volume: 13548 ± 2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 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: 0.0708
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No