Information card for entry 4121856

Structure parameters

• Formula: C75 H78 La N9 O6
• Calculated formula: C75 H78 La N9 O6
• SMILES: c12ccc3ccccc3c2c2c3ccccc3ccc2O[La]23(O1)(Oc1ccc4ccccc4c1c1c4ccccc4ccc1O2)Oc1ccc2ccccc2c1c1c2ccccc2ccc1O3.[NH2+]=C(N(C)C)N(C)C.[NH2+]=C(N(C)C)N(C)C.[NH2+]=C(N(C)C)N(C)C
• Title of publication: Air- and Water-Tolerant Rare Earth Guanidinium BINOLate Complexes as Practical Precatalysts in Multifunctional Asymmetric Catalysis.
• Authors of publication: Robinson, Jerome R.; Fan, Xinyuan; Yadav, Jagjit; Carroll, Patrick J.; Wooten, Alfred J.; Pericàs, Miquel A; Schelter, Eric J.; Walsh, Patrick J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 22
• Pages of publication: 8034
• a: 26.7977 ± 0.0013 Å
• b: 26.7977 ± 0.0013 Å
• c: 26.7977 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19243.9 ± 1.6 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No