Information card for entry 1547481

Structure parameters

• Formula: C68 H55 Ca F9 Mn3 N6 O20 S3
• Calculated formula: C68 H55 Ca F9 Mn3 N6 O20 S3
• SMILES: [Ca]1234([O]56[Mn]789([n]%10c(C%11%12c%13c(c%14cc%15cc(c%14)c%14c(cccc%14)C%14(c%16cccc[n]7%16)c7cccc[n]7[Mn]75([n]5c(C%16(c%17c%15cccc%17)c%15cccc[n]%15[Mn]6([n]6ccccc%116)([O]7%16)([O]9%12)[O]=C(C)O3)cccc5)([O]8%14)[O]=C(C)O2)cccc%13)cccc%10)O1)([O](CC[O]4C)C)OS(=O)(C(F)(F)F)=O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• 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: 13.5027 ± 0.0013 Å
• b: 19.1805 ± 0.0017 Å
• c: 27.433 ± 0.003 Å
• α: 90°
• β: 91.337 ± 0.004°
• γ: 90°
• Cell volume: 7102.9 ± 1.2 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: 0.1357
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No