Information card for entry 1547483

Structure parameters

• Formula: C76 H65 Ca F6 Mn3 N6 O19 S2
• Calculated formula: C76 H65 Ca F6 Mn3 N6 O19 S2
• SMILES: [Mn]1234([O]56[Mn]789%10[O]=C(O[Ca]5%11%12([O](C)CC[O]%12C)(OS(=O)(=O)C(F)(F)F)OC(=[O][Mn]65%12%13[O]%10C(c6c(c%10cc(c%14c(cccc%14)C([O]15)(c1[n]2cccc1)c1[n]%12cccc1)cc(c%10)c1c(cccc1)C([O]74)(c1[n]8cccc1)c1[n]3cccc1)cccc6)(c1[n]%13cccc1)c1[n]9cccc1)C)C)O%11.S(=O)(=O)([O-])C(F)(F)F.O(C)CCOC.CCCCC
• Title of publication: Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters
• Authors of publication: Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 293 - 299
• a: 11.679 ± 0.0004 Å
• b: 27.0308 ± 0.0009 Å
• c: 25.7452 ± 0.0009 Å
• α: 90°
• β: 93.682 ± 0.002°
• γ: 90°
• Cell volume: 8110.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1808
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.2338
• Weighted residual factors for all reflections included in the refinement: 0.2615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.351
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No