Information card for entry 4326245

Structure parameters

• Formula: C56 H86 Mn4 N4 Na2 O32 S4
• Calculated formula: C56 H86 Mn4 N4 Na2 O32 S4
• SMILES: c1c2cc3c(c1C)O[Mn]145([N](=C3)CCC3CC[N]6=Cc7cc(S(=O)(=O)[O-])cc(c7O[Mn]6([O]13)([O]4C)(OC(=[O]5)C)[OH]C)C)OS(=O)(=O)c1cc(C)c3c(c1)C=[N]1CCC4CC[N]5=Cc6cc(S(=O)(=O)[O-])cc(C)c6O[Mn]675([OH]C)[O]4[Mn]1(O3)([O]6C)(O=C([O]7)C)OS2(=O)=O.OC.CO.CO.OC.OC.OC.[Na+].[Na+]
• Title of publication: Synthesis, Characterization, and Catalase Activity of a Water-Soluble diMnIII Complex of a Sulphonato-Substituted Schiff Base Ligand: An Efficient Catalyst for H2O2 Disproportionation
• Authors of publication: Claudia Palopoli; Natalia Bruzzo; Christelle Hureau; Sonia Ladeira; Daniel Murgida; Sandra Signorella
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8973 - 8983
• a: 11.3916 ± 0.0008 Å
• b: 12.323 ± 0.0007 Å
• c: 15.8306 ± 0.001 Å
• α: 100.284 ± 0.005°
• β: 108.52 ± 0.006°
• γ: 106.187 ± 0.006°
• Cell volume: 1934.7 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No