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Information card for entry 1577407
Preview
| Coordinates | 1577407.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Cl F2 N O2 |
|---|---|
| Calculated formula | C14 H10 Cl F2 N O2 |
| 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 | 10.69639 ± 0.00017 Å |
| b | 11.34198 ± 0.00017 Å |
| c | 21.1345 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2564 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| 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 |
|---|---|---|---|
| 306587 (current) | 2026-06-17 | cif/ Adding structures of 1577403, 1577404, 1577405, 1577406, 1577407, 1577408, 1577409, 1577410, 1577411, 1577412 via cif-deposit CGI script. |
1577407.cif |
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Users of the data should acknowledge the original authors of the
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