Information card for entry 4103693

Structure parameters

• Common name: 07081a
• Formula: C48 H46 F6 Fe N10 O10 S2
• Calculated formula: C48 H46 F6 Fe N10 O10 S2
• SMILES: C12NC(c3ccc(cc3)OC)=[O][Fe]34([n]5c1cccc5)([n]1c2cccc1)[n]1c(C(NC(c2ccc(cc2)OC)=[O]4)c2[n]3cccc2)cccc1.N#CC.N#CC.O=S(=O)([O-])C(F)(F)F.FC(F)(F)S(=O)(=O)[O-].N#CC.N#CC
• Title of publication: Olefin Cis-Dihydroxylation with Bio-Inspired Iron Catalysts. Evidence for an FeII/FeIV Catalytic Cycle
• Authors of publication: Paul D. Oldenburg; Yan Feng; Iweta Pryjomska-Ray; Daniel Ness; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17713 - 17723
• a: 11.2171 ± 0.0012 Å
• b: 11.2665 ± 0.0012 Å
• c: 11.9035 ± 0.0013 Å
• α: 88.168 ± 0.002°
• β: 83.446 ± 0.002°
• γ: 62.227 ± 0.002°
• Cell volume: 1322 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No