Information card for entry 1550405

Structure parameters

• Formula: C39 H53 Al N2 O
• Calculated formula: C39 H53 Al N2 O
• SMILES: [Al]12([N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)[CH2]=[CH]2Cc1ccc(OC)cc1
• 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: 12.3296 ± 0.0004 Å
• b: 16.8397 ± 0.0005 Å
• c: 17.7035 ± 0.0006 Å
• α: 90°
• β: 106.384 ± 0.004°
• γ: 90°
• Cell volume: 3526.5 ± 0.2 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 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: 0.092
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No