Information card for entry 7062934

Structure parameters

• Formula: C27 H36 Cl Co N6 O10
• Calculated formula: C27 H36 Cl Co N6 O10
• SMILES: [Co]123(Oc4c(OC)cc(C)cc4C=[N]2CC[N]3=Cc2c(O1)c(OC)cc(C)c2)([n]1c[nH]cc1)[n]1cc[nH]c1.Cl(=O)(=O)(=O)[O-].OC.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: 10.5335 ± 0.0012 Å
• b: 12.2859 ± 0.0014 Å
• c: 13.8424 ± 0.0016 Å
• α: 108.192 ± 0.004°
• β: 108.333 ± 0.004°
• γ: 100.9 ± 0.004°
• Cell volume: 1531.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No