Information card for entry 4060759

Structure parameters

• Common name: 10C5H12
• Formula: C55 H84 Al3 N O3
• Calculated formula: C50 H72 Al3 N O3
• SMILES: [Al]1(Oc2c(C3c4c([O]1[Al]([O]1[Al]([N](=Cc5c1c3cc(c5)C)Cc1ccccc1)(C)C)(C)C)c(C(C)(C)C)cc(C(C)(C)C)c4)cc(cc2C(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: 11.3973 ± 0.0006 Å
• b: 22.8557 ± 0.0012 Å
• c: 22.6521 ± 0.0012 Å
• α: 90°
• β: 103.129 ± 0.001°
• γ: 90°
• Cell volume: 5746.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No