Information card for entry 7129093

Structure parameters

• Formula: C36 H49 Al N2 O
• Calculated formula: C36 H49 Al N2 O
• SMILES: [Al]1(OC)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1
• Title of publication: Alumination of aryl methyl ethers: switching between sp² and sp³ C-O bond functionalisation with Pd-catalysis.
• Authors of publication: Brown, Ryan K.; Hooper, Thomas N.; Rekhroukh, Feriel; White, Andrew J. P.; Costa, Paulo J.; Crimmin, Mark R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 88
• Pages of publication: 11673 - 11676
• a: 17.6433 ± 0.0003 Å
• b: 20.3069 ± 0.0003 Å
• c: 18.5103 ± 0.0003 Å
• α: 90°
• β: 95.838 ± 0.002°
• γ: 90°
• Cell volume: 6597.49 ± 0.18 ų
• Cell temperature: 173 ± 3 K
• Ambient diffraction temperature: 173 ± 3 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No