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Information card for entry 1552405
Preview
| Coordinates | 1552405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H4 F6 I N O S |
|---|---|
| Calculated formula | C8 H4 F6 I N O S |
| SMILES | [I]1(N=S(=O)(c2c1cccc2)C(F)(F)F)C(F)(F)F |
| Title of publication | Merging hypervalent iodine and sulfoximine chemistry: a new electrophilic trifluoromethylation reagent |
| Authors of publication | Kalim, Jorna; Duhail, Thibaut; Le, Thanh-Nghi; Vanthuyne, Nicolas; Anselmi, Elsa; Togni, Antonio; Magnier, Emmanuel |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 7.1787 ± 0.0013 Å |
| b | 10.1369 ± 0.0018 Å |
| c | 15.408 ± 0.003 Å |
| α | 90° |
| β | 92.647 ± 0.003° |
| γ | 90° |
| Cell volume | 1120 ± 0.4 Å3 |
| Cell temperature | 101 ± 2 K |
| Ambient diffraction temperature | 101.2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0276 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0415 |
| Weighted residual factors for all reflections included in the refinement | 0.0433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552405.cif |
| 219227 | 2019-10-10 | cif/ Adding structures of 1552404, 1552405 via cif-deposit CGI script. |
1552405.cif |
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Users of the data should acknowledge the original authors of the
structural data.