Information card for entry 7062938

Structure parameters

• Formula: C60 H67 Cl Co2 N8 O18
• Calculated formula: C60 H67 Cl Co2 N8 O18
• SMILES: [Co]123(Oc4c(C=[N]3CC[N]2=Cc2c(O1)c(OC)cc(c2)C)cc(cc4OC)C)([n]1ccc(O)cc1)[n]1ccc(O)cc1.[Co]123(Oc4c(OC)cc(cc4C=[N]2CC[N]3=Cc2c(O1)c(OC)cc(c2)C)C)([n]1ccc(O)cc1)[n]1ccc(O)cc1.O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Insight into the conformational selectivity of cobalt(iii) complexes with a tetradentate salen-type Schiff base ligand and their biorelevant catalysis: a combined experimental and theoretical study
• Authors of publication: Jana, Narayan Ch.; Brandão, Paula; Gomila, Rosa M.; Frontera, Antonio; Panja, Anangamohan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 6
• Pages of publication: 2389 - 2402
• a: 25.3579 ± 0.0005 Å
• b: 20.4126 ± 0.0003 Å
• c: 14.2746 ± 0.0003 Å
• α: 90°
• β: 105.537 ± 0.002°
• γ: 90°
• Cell volume: 7118.8 ± 0.2 ų
• Cell temperature: 297.5 ± 0.6 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 6
• 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: 0.1037
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No