Information card for entry 1558542

Structure parameters

• Formula: C35 H49 Al N2 O
• Calculated formula: C35 H49 Al N2 O
• SMILES: [Al]12(OC(=C(C=C2)C)C)N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Catalyst Control of Selectivity in the C‒O Bond Alumination of Biomass Derived Furans
• Authors of publication: Hooper, Thomas; Brown, Ryan; Rekhroukh, Feriel; Garçon, Martí; White, Andrew J. P.; Costa, Paulo J.; Crimmin, Mark Richard
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 16.5281 ± 0.0006 Å
• b: 12.2177 ± 0.0005 Å
• c: 15.9821 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3227.4 ± 0.2 ų
• Cell temperature: 173.05 ± 0.1 K
• Ambient diffraction temperature: 173.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No