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Information card for entry 1577406
Preview
| Coordinates | 1577406.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H14 F3 N O S |
|---|---|
| Calculated formula | C25 H14 F3 N O S |
| Title of publication | Trifluoromethylation of pyridines through skeletal rearrangement |
| Authors of publication | Wang, Haiwen; Bhaduri, Nilanjan; Greaney, Michael F. |
| Journal of publication | Chemical Science |
| Year of publication | 2026 |
| a | 8.36426 ± 0.00013 Å |
| b | 25.5739 ± 0.0004 Å |
| c | 9.21252 ± 0.00014 Å |
| α | 90° |
| β | 91.2344 ± 0.0014° |
| γ | 90° |
| Cell volume | 1970.16 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.