Information card for entry 4107873

Structure parameters

• Formula: C97.5 H73.5 Li3 N7.5 O6 Yb
• Calculated formula: C97.5 H73.5 Li3 N7.5 O6 Yb
• SMILES: c12ccc3c(cccc3)c2c2c3ccccc3ccc2[O]([Li]2([n]3ccccc3)[n]3ccccc3)[Yb]34([n]5ccccc5)([O]1[Li]1([n]5ccccc5)[n]5ccccc5)([O](c5ccc6c(cccc6)c5c5c6c(ccc5[O]42)cccc6)[Li]2[n]4ccccc4)[O]1c1ccc4c(c1c1c5ccccc5ccc1[O]32)cccc4.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Insight into Substrate Binding in Shibasaki's Li3(THF)n(BINOLate)3Ln Complexes and Implications in Catalysis
• Authors of publication: Alfred J. Wooten; Patrick J. Carroll; Patrick J. Walsh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7407 - 7419
• a: 17.988 ± 0.0006 Å
• b: 31.6872 ± 0.001 Å
• c: 14.5672 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8303.1 ± 0.5 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No