Information card for entry 7028541

Structure parameters

• Formula: C48 H44 Mn2 N10 O13
• Calculated formula: C48 H44 Mn2 N10 O13
• SMILES: c12c3cccc1C=[N]1[Mn]45([n]6ccccc6)([n]6ccccc6)([O]2[Mn]26([OH]3)([n]3ccccc3)([n]3ccccc3)[O]4c3c(cccc3C=[N]6NC(c3ccccc3)=[O]2)[OH]5)[O]=C(c2ccccc2)N1.N(=O)(=O)[O-].O.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: 12.8357 ± 0.0004 Å
• b: 17.3807 ± 0.0005 Å
• c: 23.5331 ± 0.0006 Å
• α: 90°
• β: 100.233 ± 0.001°
• γ: 90°
• Cell volume: 5166.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No