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Information card for entry 4129721
Preview
| Coordinates | 4129721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H24 F6 Fe N4 O6 S2 |
|---|---|
| Calculated formula | C16 H24 F6 Fe N4 O6 S2 |
| SMILES | [Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[N]4(CC[N]2(C)CC[N]1(Cc1[n]3c(ccc1)C4)C)C |
| Title of publication | Trapping a Highly Reactive Nonheme Iron Intermediate That Oxygenates Strong C-H Bonds with Stereoretention. |
| Authors of publication | Serrano-Plana, Joan; Oloo, Williamson N.; Acosta-Rueda, Laura; Meier, Katlyn K.; Verdejo, Begoña; García-España, Enrique; Basallote, Manuel G.; Münck, Eckard; Que, Jr, Lawrence; Company, Anna; Costas, Miquel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 50 |
| Pages of publication | 15833 - 15842 |
| a | 9.349 ± 0.005 Å |
| b | 9.148 ± 0.005 Å |
| c | 16.448 ± 0.006 Å |
| α | 90° |
| β | 123.32 ± 0.02° |
| γ | 90° |
| Cell volume | 1175.5 ± 1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129721.cif |
| 240389 | 2019-11-25 | cif/ Adding structures of 4129721 via cif-deposit CGI script. |
4129721.cif |
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Users of the data should acknowledge the original authors of the
structural data.