Information card for entry 1558543

Structure parameters

• Formula: C34 H47 Al N2 O
• Calculated formula: C34 H47 Al N2 O
• SMILES: [Al]12(OC(=CC=C2)C)[N](=C(C=C(N1c1c(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: 16.1355 ± 0.0005 Å
• b: 12.4185 ± 0.0004 Å
• c: 15.8598 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3177.97 ± 0.17 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No