Information card for entry 1560076

Structure parameters

• Formula: C23 H27 Co N2 O6
• Calculated formula: C23 H27 Co N2 O6
• SMILES: [Co]1234([O]=C(O1)C)Oc1c(C=[N]4CC(C[N]3=Cc3c(O2)c(OC)ccc3)(C)C)cccc1OC
• 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: 8.9996 ± 0.0001 Å
• b: 12.8364 ± 0.0002 Å
• c: 19.0472 ± 0.0003 Å
• α: 90°
• β: 96.745 ± 0.001°
• γ: 90°
• Cell volume: 2185.15 ± 0.05 ų
• Cell temperature: 150 ± 0.16 K
• Ambient diffraction temperature: 150 ± 0.16 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: 0.0375
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No