Information card for entry 7101311

Structure parameters

• Formula: C27 H61 Al N3 Na
• Calculated formula: C27 H61 Al N3 Na
• SMILES: [Al]([N]1([Na]2[N](C)(C)CC[N]2(C)C)C(CCCC1(C)C)(C)C)(CC(C)C)(CC(C)C)CC(C)C
• Title of publication: New reactivity and structural insights of alkali-metal-mediated alumination in directed ortho-alumination of a tertiary aromatic amide
• Authors of publication: R. E. Mulvey; Joaquin Garcia-Alvarez; D. Graham; Alan Kennedy; Susan Weatherstone
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 30
• a: 10.3767 ± 0.0002 Å
• b: 16.998 ± 0.0004 Å
• c: 17.8197 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3143.09 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No