Information card for entry 1514546

Structure parameters

• Formula: C65.42 H49.25 F4.75 Mn4 N6 O15.58 S1.58
• Calculated formula: C65.418 H49.254 F4.746 Mn4 N6 O15.582 S1.582
• SMILES: [Mn]12345[O]6[Mn]789%10[O]%11[Mn]%12%13%14([O]1C(c1[n]%13cccc1)(c1[n]5cccc1)c1ccccc1c1cc(c5c(C6(c6[n]4cccc6)c4[n]9cccc4)cccc5)cc(c4c(C%11(c5[n]%10cccc5)c5[n]%12cccc5)cccc4)c1)[O]27[Mn]([O]=C(O3)C)([O]=C(O8)C)(OS(=O)(=O)C(F)(F)F)[O]=C(O%14)C.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Role of Oxido Incorporation and Ligand Lability in Expanding Redox Accessibility of Structurally Related Mn4 Clusters.
• Authors of publication: Kanady, Jacob S.; Tran, Rosalie; Stull, Jamie A.; Lu, Luo; Stich, Troy A.; Day, Michael W.; Yano, Junko; Britt, R. David; Agapie, Theodor
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3986 - 3996
• a: 12.305 ± 0.0006 Å
• b: 15.5248 ± 0.0007 Å
• c: 37.6815 ± 0.0018 Å
• α: 90°
• β: 98.567 ± 0.003°
• γ: 90°
• Cell volume: 7118.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No