Information card for entry 1550403

Structure parameters

• Formula: C32 H47 Al N2
• Calculated formula: C32 H47 Al N2
• SMILES: [AlH]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)CC=C
• Title of publication: Reversible Alkene Binding and Allylic C‒H Activation with an Aluminium(I) Complex
• Authors of publication: Bakewell, Clare; White, Andrew J. P.; Crimmin, Mark Richard
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.5476 ± 0.0005 Å
• b: 13.0639 ± 0.0006 Å
• c: 22.5422 ± 0.0013 Å
• α: 90°
• β: 99.217 ± 0.005°
• γ: 90°
• Cell volume: 3066 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0856
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No