Information card for entry 7028542

Structure parameters

• Formula: C48 H48 Mn2 N12 O14
• Calculated formula: C48 H48 Mn2 N12 O14
• 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(=[O]2)c2ccccc2N)[OH]5)[O]=C(c2ccccc2N)N1.N(=O)(=O)[O-].O.N(=O)(=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: 10.5455 ± 0.0008 Å
• b: 10.5706 ± 0.0009 Å
• c: 11.9344 ± 0.001 Å
• α: 95.75 ± 0.005°
• β: 106.408 ± 0.005°
• γ: 103.69 ± 0.006°
• Cell volume: 1219.84 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1772
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No