Information card for entry 7129092

Structure parameters

• Formula: C38 H53 Al N2 O
• Calculated formula: C38 H53 Al N2 O
• SMILES: [Al]1(OC)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)c1cc(cc(c1)C)C
• 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: 11.4499 ± 0.0004 Å
• b: 18.5015 ± 0.0006 Å
• c: 17.1875 ± 0.0005 Å
• α: 90°
• β: 104.408 ± 0.003°
• γ: 90°
• Cell volume: 3526.5 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0699
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No