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Information card for entry 4131826
Preview
Coordinates | 4131826.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H26 F6 Fe N4 O7 S2 |
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Calculated formula | C17 H26 F6 Fe N4 O7 S2 |
SMILES | [Fe]123([n]4c5cc(OC)cc4C[N]1(C)CC[N]2(C)CC[N]3(C)C5)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F |
Title of publication | Spectroscopic and DFT Characterization of a Highly Reactive Nonheme Fe<sup>V</sup>-Oxo Intermediate. |
Authors of publication | Fan, Ruixi; Serrano-Plana, Joan; Oloo, Williamson N.; Draksharapu, Apparao; Delgado-Pinar, Estefanía; Company, Anna; Martin-Diaconescu, Vlad; Borrell, Margarida; Lloret-Fillol, Julio; García-España, Enrique; Guo, Yisong; Bominaar, Emile L.; Que, Jr, Lawrence; Costas, Miquel; Münck, Eckard |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2018 |
Journal volume | 140 |
Journal issue | 11 |
Pages of publication | 3916 - 3928 |
a | 17.9397 ± 0.0019 Å |
b | 10.0271 ± 0.001 Å |
c | 13.5393 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2435.5 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0264 |
Residual factor for significantly intense reflections | 0.0252 |
Weighted residual factors for significantly intense reflections | 0.0614 |
Weighted residual factors for all reflections included in the refinement | 0.062 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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