Information card for entry 7101313

Structure parameters

• Formula: C40 H70 Al Li N4 O2
• Calculated formula: C40 H70 Al Li N4 O2
• SMILES: [Li]12([N](CC[N]1(C[Al](CC(C)C)(CC(C)C)c1ccccc1C(=[O]2)N(C(C)C)C(C)C)C)(C)C)[O]=C(c1ccccc1)N(C(C)C)C(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: 11.3307 ± 0.0003 Å
• b: 20.577 ± 0.0005 Å
• c: 18.5945 ± 0.0005 Å
• α: 90°
• β: 100.539 ± 0.0014°
• γ: 90°
• Cell volume: 4262.2 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No