Information card for entry 4111035

Structure parameters

• Formula: C64 H78 La2 N4 O2
• Calculated formula: C64 H78 La2 N4 O2
• SMILES: [c]12([c]3([c]4([c]5([c]2([La]2671345([N]1([N]2(c2ccccc2)[La]234581([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)([N]6([N]78c1ccccc1)c1ccccc1)[O]1CCCC1)c1ccccc1)[O]1CCCC1)C)C)C)C)C.c1ccccc1.c1ccccc1
• Title of publication: Trivalent [(C5Me5)2(THF)Ln]2(μ-η2:η2-N2) Complexes as Reducing Agents Including the Reductive Homologation of CO to a Ketene Carboxylate, (μ-η4-O2CCCO)2-
• Authors of publication: William J. Evans; David S. Lee; Joseph W. Ziller; Nikolas Kaltsoyannis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14176 - 14184
• a: 17.444 ± 0.003 Å
• b: 16.079 ± 0.003 Å
• c: 20.064 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5627.6 ± 1.8 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No