Information card for entry 4027952

Structure parameters

• Formula: C36 H46 F6 Fe N4 O6 S2
• Calculated formula: C36 H46 F6 Fe N4 O6 S2
• SMILES: [Fe]123([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)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: 15.398 ± 0.002 Å
• b: 26.204 ± 0.003 Å
• c: 10.6011 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4277.4 ± 0.9 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No