Information card for entry 1560077

Structure parameters

• Formula: C23 H29 Al N2 O4
• Calculated formula: C23 H29 Al N2 O4
• SMILES: COc1c2c(ccc1)C=[N]1CC(C)(C)C[N]3=Cc4cccc(c4O[Al]13(CC)O2)OC
• Title of publication: Ortho-vanillin derived Al(iii) and Co(iii) catalyst systems for switchable catalysis using ε-decalactone, phthalic anhydride and cyclohexene oxide
• Authors of publication: Diment, Wilfred T.; Stößer, Tim; Kerr, Ryan W. F.; Phanopoulos, Andreas; Durr, Christopher B.; Williams, Charlotte K.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1737 - 1745
• a: 7.869 ± 0.0001 Å
• b: 15.7511 ± 0.0002 Å
• c: 17.6113 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2182.84 ± 0.05 ų
• Cell temperature: 149.98 ± 0.18 K
• Ambient diffraction temperature: 149.98 ± 0.18 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No