Information card for entry 4335396

Structure parameters

• Formula: C69 H80 Cl3 Mn4 N8 O24
• Calculated formula: C69 H80 Cl3 Mn4 N8 O24
• Title of publication: Structures, Magnetochemistry, Spectroscopy, Theoretical Study, and Catechol Oxidase Activity of Dinuclear and Dimer-of-Dinuclear Mixed-Valence MnIIIMnII Complexes Derived from a Macrocyclic Ligand
• Authors of publication: Arpita Jana; Núria Aliaga-Alcalde; Eliseo Ruiz; Sasankasekhar Mohanta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7732 - 7746
• a: 12.0581 ± 0.0005 Å
• b: 34.9133 ± 0.0013 Å
• c: 19.5573 ± 0.0007 Å
• α: 90°
• β: 96.696 ± 0.001°
• γ: 90°
• Cell volume: 8177.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No