Information card for entry 4107866

Structure parameters

• Formula: C100 H76 La Li3 N6 O6
• Calculated formula: C100 H76 La Li3 N8 O6
• SMILES: [La]12345([n]6ccccc6)([n]6ccccc6)[O]6[Li]([n]7ccccc7)[O]4c4c(c7c(ccc8ccccc78)[O]3[Li]([n]3ccccc3)([n]3ccccc3)[O]5c3c(c5c(ccc7ccccc57)[O]2[Li]([n]2ccccc2)([n]2ccccc2)[O]1c1c(c2c6ccc5ccccc25)c2ccccc2cc1)c1ccccc1cc3)c1ccccc1cc4.c1ccccn1
• 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: 13.36 ± 0.0008 Å
• b: 13.5347 ± 0.0008 Å
• c: 23.0661 ± 0.0015 Å
• α: 90°
• β: 101.927 ± 0.001°
• γ: 90°
• Cell volume: 4080.9 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No