Information card for entry 4110326

Structure parameters

• Formula: C16 H24 F6 Fe N4 O6 S2
• Calculated formula: C16 H24 F6 Fe N4 O6 S2
• SMILES: [Fe]123([n]4ccccc4C[N]41CC[N]2(C)CC[N]3(C)CC4)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Alkane Hydroxylation by a Nonheme Iron Catalyst that Challenges the Heme Paradigm for Oxygenase Action
• Authors of publication: Anna Company; Laura Gómez; Mireia Güell; Xavi Ribas; Josep M. Luis; Lawrence Que; Miquel Costas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 15766 - 15767
• a: 16.046 ± 0.006 Å
• b: 9.509 ± 0.004 Å
• c: 17.196 ± 0.006 Å
• α: 90°
• β: 115.585 ± 0.005°
• γ: 90°
• Cell volume: 2366.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1496
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No