Information card for entry 4106503

Structure parameters

• Formula: C59 H88 Al N5
• Calculated formula: C59 H88 Al N5
• SMILES: [Al]12(N(C=C3N1C=CC=C3)c1c(cccc1C(C)C)C(C)C)N(C=C1N2C=CC=C1)c1c(cccc1C(C)C)C(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.Cc1ccccc1
• Title of publication: Countercations Direct One- or Two-Electron Oxidation of an Al(III) Complex and Al(III)-Oxo Intermediates Activate C-H Bonds
• Authors of publication: Thomas W. Myers; Louise A. Berben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11865 - 11867
• a: 13.444 ± 0.001 Å
• b: 12.1181 ± 0.0009 Å
• c: 33.736 ± 0.003 Å
• α: 90°
• β: 94.184 ± 0.002°
• γ: 90°
• Cell volume: 5481.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2024
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No