Information card for entry 4335394

Structure parameters

• Formula: C32 H46 Cl2 Mn2 N5 O15
• Calculated formula: C32 H46 Cl2 Mn2 N5 O15
• 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: 19.4432 ± 0.001 Å
• b: 18.4292 ± 0.001 Å
• c: 11.7788 ± 0.0006 Å
• α: 90°
• β: 104.1 ± 0.002°
• γ: 90°
• Cell volume: 4093.5 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No