Information card for entry 7028543

Structure parameters

• Formula: C50 H50 Mn2 N10 O16
• Calculated formula: C50 H50 Mn2 N10 O16
• SMILES: c12c3cccc1C=[N]1[Mn]45([n]6ccccc6)([n]6ccccc6)([O]2[Mn]26([n]7ccccc7)([n]7ccccc7)([O]4c4c(cccc4C=[N]6NC(c4ccccc4O)=[O]2)[OH]5)[OH]3)[O]=C(c2ccccc2O)N1.CO.N(=O)(=O)[O-].CO.N(=O)(=O)[O-]
• Title of publication: Dinuclear Mn(ii,ii) complexes: magnetic properties and microwave assisted oxidation of alcohols.
• Authors of publication: Sutradhar, Manas; Martins, Luísa M D R S; Guedes da Silva, M Fátima C; Alegria, Elisabete C. B. A.; Liu, Cai-Ming; Pombeiro, Armando J. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 10
• Pages of publication: 3966 - 3977
• a: 12.8509 ± 0.0006 Å
• b: 18.0597 ± 0.0009 Å
• c: 12.2873 ± 0.0006 Å
• α: 90°
• β: 108.603 ± 0.002°
• γ: 90°
• Cell volume: 2702.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No