Information card for entry 1558544

Structure parameters

• Formula: C33 H45 Al N2 O
• Calculated formula: C33 H45 Al N2 O
• SMILES: [Al]12(OC=CC=C2)[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: 10.9108 ± 0.0002 Å
• b: 12.4443 ± 0.0002 Å
• c: 22.7523 ± 0.0004 Å
• α: 90°
• β: 99.2427 ± 0.0019°
• γ: 90°
• Cell volume: 3049.14 ± 0.09 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: 0.0652
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No