Information card for entry 4060755

Structure parameters

• Common name: 2
• Chemical name: [(tris(3,5-di-tert-butyl-2-phenoxy)methane)Al3Me6]
• Formula: C49 H79 Al3 O3
• Calculated formula: C49 H79 Al3 O3
• SMILES: [Al]1([O]2[Al]([O]3[Al]([O]1c1c(C(c4c2c(C(C)(C)C)cc(C(C)(C)C)c4)c2c3c(C(C)(C)C)cc(C(C)(C)C)c2)cc(cc1C(C)(C)C)C(C)(C)C)(C)C)(C)C)(C)C
• Title of publication: Synthesis and Reactivity of Bi-, Tri-, and Hexametallic and Zwitterionic Methyl Aluminum Complexes Containing a Phenoxide/Imine Ligand System
• Authors of publication: Andrew Cottone, III; Dolores Morales; Jennifer L. Lecuivre; Michael J. Scott
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Pages of publication: 418 - 428
• a: 11.4957 ± 0.0002 Å
• b: 13.1039 ± 0.0002 Å
• c: 17.158 ± 0.0002 Å
• α: 75.54 ± 0.001°
• β: 89.467 ± 0.001°
• γ: 89.489 ± 0.001°
• Cell volume: 2502.61 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1435
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No