Information card for entry 4112057

Structure parameters

• Common name: 04108
• Formula: C38 H30 F6 Fe N6 O8 S2
• Calculated formula: C38 H30 F6 Fe N6 O8 S2
• SMILES: C12c3cccc[n]3[Fe]34([n]5c1cccc5)([O]=C(N2)c1ccccc1)[n]1c(C(c2cccc[n]32)NC(=[O]4)c2ccccc2)cccc1.[O-]S(=O)(=O)C(F)(F)F.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Iron-Catalyzed Olefincis-Dihydroxylation Using a Bio-Inspired N,N,O-Ligand
• Authors of publication: Paul D. Oldenburg; Albert A. Shteinman; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 15672 - 15673
• a: 9.0468 ± 0.0014 Å
• b: 10.5152 ± 0.0016 Å
• c: 10.7334 ± 0.0016 Å
• α: 110.064 ± 0.002°
• β: 95.696 ± 0.003°
• γ: 91.331 ± 0.003°
• Cell volume: 952.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No