Information card for entry 4107865

Structure parameters

• Formula: C80 H76 La Li3 O11
• Calculated formula: C80 H76 La Li3 O11
• SMILES: [La]12345([O]6c7c(c8c(cc7)cccc8)c7c8ccccc8ccc7[O]1[Li]([O]4c1ccc4ccccc4c1c1c4ccccc4ccc1[O]5[Li]([O]2c1ccc2ccccc2c1c1c2ccccc2ccc1[O]3[Li]6[O]1CCCC1)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1
• 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: 18.532 ± 0.004 Å
• b: 11.479 ± 0.003 Å
• c: 19.262 ± 0.005 Å
• α: 90°
• β: 101.379 ± 0.002°
• γ: 90°
• Cell volume: 4017 ± 1.7 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No