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Information card for entry 7128178
Preview
| Coordinates | 7128178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H10 Cl F3 N2 O3 S |
|---|---|
| Calculated formula | C8 H10 Cl F3 N2 O3 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.Clc1c(N(C)C)cc[nH+]c1 |
| Title of publication | On the activation of PhICl<sub>2</sub> with pyridine. |
| Authors of publication | Poynder, Tiffany B.; Chamorro Orué, Analia I; Tania, ?; Sharp-Bucknall, Lachlan; Flynn, Matthew T.; Wilson, David J. D.; Athukorala Arachchige, Kasun S.; Clegg, Jack K.; Dutton, Jason L. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 40 |
| Pages of publication | 4970 - 4973 |
| a | 7.7784 ± 0.0002 Å |
| b | 9.3743 ± 0.0002 Å |
| c | 16.8499 ± 0.0005 Å |
| α | 90° |
| β | 95.923 ± 0.003° |
| γ | 90° |
| Cell volume | 1222.09 ± 0.06 Å3 |
| Cell temperature | 149.99 ± 0.1 K |
| Ambient diffraction temperature | 149.99 ± 0.1 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 | 0.0857 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.2045 |
| Weighted residual factors for all reflections included in the refinement | 0.2133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7128178.cif |
| 265881 | 2021-06-05 | cif/ Updating files of 7128176, 7128177, 7128178, 7128179 Original log message: Adding full bibliography for 7128176--7128179.cif. |
7128178.cif |
| 264218 | 2021-04-16 | cif/ Adding structures of 7128176, 7128177, 7128178, 7128179 via cif-deposit CGI script. |
7128178.cif |
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Users of the data should acknowledge the original authors of the
structural data.