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Information card for entry 1577409
Preview
| Coordinates | 1577409.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H7 Cl F3 N O |
|---|---|
| Calculated formula | C13 H7 Cl F3 N O |
| 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 | 9.6528 ± 0.0004 Å |
| b | 7.5835 ± 0.0003 Å |
| c | 16.5958 ± 0.0006 Å |
| α | 90° |
| β | 105.477 ± 0.004° |
| γ | 90° |
| Cell volume | 1170.79 ± 0.08 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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.