Information card for entry 1513596

Structure parameters

• Formula: C17 H26 F6 Fe N4 O6 S2
• Calculated formula: C17 H26 F6 Fe N4 O6 S2
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]4c(C)cccc4C[N]41CC[N]3(CC[N]2(CC4)C)C
• Title of publication: Fe(6-Me-PyTACN)-catalyzed, one-pot oxidative cleavage of methyl oleate and oleic acid into carboxylic acids with H2O2 and NaIO4
• Authors of publication: Spannring, Peter; Prat, Irene; Costas, Miquel; Lutz, Martin; Bruijnincx, Pieter C. A.; Weckhuysen, Bert. M.; Klein Gebbink, Robertus J. M.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 708
• a: 8.9413 ± 0.0006 Å
• b: 15.7005 ± 0.001 Å
• c: 17.7436 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2490.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0576
• 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