Information card for entry 7056571

Structure parameters

• Formula: C32 H34 Cl Mn N6 O6
• Calculated formula: C32 H34 Cl Mn N6 O6
• SMILES: [Mn]123(Cl)(Oc4c(OC)cc(N=Nc5ccc(cc5)C)cc4C=[N]2CC[N]3=Cc2c(O1)c(OC)cc(N=Nc1ccc(cc1)C)c2)[OH2].O
• Title of publication: Nuclearity versus oxidation state in catalytic efficiency of MnII/III azo Schiff base complexes: Computational study on supramolecular interactions and phenoxazinone synthase like activity
• Authors of publication: Banerjee, Saikat; Brandao, Paula; Bauza, Antonio; Frontera, Antonio; Barcelo-Oliver, Miquel; Panja, Anangamohan; Saha, Amrita
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 11607 - 11618
• a: 20.2205 ± 0.0015 Å
• b: 12.0071 ± 0.0008 Å
• c: 13.185 ± 0.001 Å
• α: 90°
• β: 98.761 ± 0.003°
• γ: 90°
• Cell volume: 3163.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.1248
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No