Information card for entry 4027951

Structure parameters

• Formula: C36 H46 F6 Fe N4 O6 S2
• Calculated formula: C36 H46 F6 Fe N4 O6 S2
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)([n]4cc5[C@H]6C([C@@H](Cc5cc4C[N]41CCC[C@H]4[C@H]1[N]2(CCC1)Cc1[n]3cc2c(c1)C[C@H]1C[C@@H]2C1(C)C)C6)(C)C)OS(=O)(=O)C(F)(F)F
• Title of publication: Regioselective Oxidation of Nonactivated Alkyl C-H Groups Using Highly Structured Non-Heme Iron Catalysts
• Authors of publication: Laura Gómez; Mercè Canta; David Font; Irene Prat; Xavi Ribas; Miquel Costas
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1421 - 1433
• a: 14.954 ± 0.011 Å
• b: 16.34 ± 0.012 Å
• c: 16.575 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4050 ± 5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.089
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No