Information card for entry 4335395

Structure parameters

• Formula: C36 H43 Cl2 Mn2 N4 O13
• Calculated formula: C36 H43 Cl2 Mn2 N4 O13
• SMILES: c12c3cc(cc1C=[N]1CC(C[N]4=Cc5cc(cc6c5[O]5[Mn]714([O]2[Mn]15([N](=C3)CC(C[N]1=C6)(C)C)([O]=C(c1ccccc1)O7)[OH]C)OCl(=O)(=O)=O)C)(C)C)C.Cl(=O)(=O)(=O)[O-]
• 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: 10.233 ± 0.004 Å
• b: 31.236 ± 0.011 Å
• c: 12.64 ± 0.004 Å
• α: 90°
• β: 96.002 ± 0.005°
• γ: 90°
• Cell volume: 4018 ± 2 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: 0.1568
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No