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Information card for entry 7129317
Preview
| Coordinates | 7129317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H10 Br F3 N4 S |
|---|---|
| Calculated formula | C15 H10 Br F3 N4 S |
| Title of publication | Catalytic regioselective construction of phenylthio- and phenoxyldifluoroalkyl tetrazoles from difluorodiazoketones |
| Authors of publication | Shi, Hong-Song; Li, Shuo-Han; Zhang, Fa-Guang; Ma, Jun-An |
| Journal of publication | Chemical Communications |
| Year of publication | 2021 |
| a | 10.1584 ± 0.0016 Å |
| b | 4.7541 ± 0.0007 Å |
| c | 34.462 ± 0.005 Å |
| α | 90° |
| β | 96.312 ± 0.007° |
| γ | 90° |
| Cell volume | 1654.2 ± 0.4 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 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 | 0.0762 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270880 (current) | 2021-11-26 | cif/ Adding structures of 7129315, 7129316, 7129317 via cif-deposit CGI script. |
7129317.cif |
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Users of the data should acknowledge the original authors of the
structural data.