Information card for entry 7028539

Structure parameters

• Formula: C38 H40 Mn2 N8 O16
• Calculated formula: C38 H40 Mn2 N8 O16
• SMILES: c12c3cccc1C=[N]1NC(c4ccccc4)=[O][Mn]451([O]2[Mn]12([OH]3)([N](=Cc3c(c(ccc3)[OH]5)[O]41)NC(c1ccccc1)=[O]2)([n]1ccccc1)[OH2])([n]1ccccc1)[OH2].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: 11.1784 ± 0.0007 Å
• b: 18.689 ± 0.0009 Å
• c: 19.5725 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4089 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No