Information card for entry 4101896

Structure parameters

• Formula: C28 H33 Al2 Cl6 O2 P
• Calculated formula: C28 H33 Al2 Cl6 O2 P
• SMILES: [Al](OC(=P(c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)O[Al](Cl)(Cl)Cl)(Cl)(Cl)Cl
• Title of publication: Room Temperature Reduction of CO2 to Methanol by Al-Based Frustrated Lewis Pairs and Ammonia Borane
• Authors of publication: Gabriel Ménard; Douglas W. Stephan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1796 - 1797
• a: 10.5382 ± 0.001 Å
• b: 20.0664 ± 0.0015 Å
• c: 31.987 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6764.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.2184
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.2189
• Weighted residual factors for all reflections included in the refinement: 0.2715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No