Information card for entry 4089594

Structure parameters

• Formula: C54 H42 Al P3
• Calculated formula: C54 H42 Al P3
• SMILES: [P](c1ccccc1)(c1ccccc1)c1ccccc1[Al]1([P](c2c1cccc2)(c1ccccc1)c1ccccc1)c1ccccc1[P](c1ccccc1)c1ccccc1
• Title of publication: A Tris(triphenylphosphine)aluminum Ambiphilic Precatalyst for the Reduction of Carbon Dioxide with Catecholborane
• Authors of publication: Courtemanche, Marc-André; Larouche, Jérémie; Légaré, Marc-André; Bi, Wenhua; Maron, Laurent; Fontaine, Frédéric-Georges
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6804
• a: 11.002 ± 0.0002 Å
• b: 13.1765 ± 0.0002 Å
• c: 31.9414 ± 0.0006 Å
• α: 87.555 ± 0.001°
• β: 82.89 ± 0.001°
• γ: 77.316 ± 0.001°
• Cell volume: 4482.16 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No