Information card for entry 7056572

Structure parameters

• Formula: C70 H84 Cl2 Mn2 N18 O14 Zn2
• Calculated formula: C70 H84 Cl2 Mn2 N18 O14 Zn2
• 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: 8.375 ± 0.0002 Å
• b: 14.7703 ± 0.0004 Å
• c: 31.987 ± 0.0009 Å
• α: 90°
• β: 92.029 ± 0.001°
• γ: 90°
• Cell volume: 3954.35 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No