Information card for entry 1514548

Structure parameters

• Formula: C78 H61 F3 Mn4 N10 O14 S
• Calculated formula: C78 H61 F3 Mn4 N10 O14 S
• SMILES: c1ccccc1.[Mn]1234([O]5[Mn]6789[O]%10[Mn]%11%12([O]1[Mn]5%10([O]=C(O%11)C)(OC(=[O]6)C)[n]1[nH]c(C)cc1C)([n]1c(C(c5c(c6cc(cc(c%10c(cccc%10)C(c%10cccc[n]9%10)(c9ccccn9)O7)c6)c6ccccc6C(c6cccc[n]36)(c3ccccn3)O2)cccc5)(c2ccccn2)O%12)cccc1)[O]48)[n]1[nH]c(C)cc1C.S(=O)(=O)([O-])C(F)(F)F
• 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: 15.41 ± 0.003 Å
• b: 24.64 ± 0.005 Å
• c: 19.23 ± 0.004 Å
• α: 90°
• β: 103.16 ± 0.03°
• γ: 90°
• Cell volume: 7110 ± 3 ų
• Cell temperature: 293 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.64
• Diffraction radiation wavelength: 0.7293 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No