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Information card for entry 7129315
Preview
| Coordinates | 7129315.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 F2 N4 O2 S |
|---|---|
| Calculated formula | C15 H12 F2 N4 O2 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 | 5.447 ± 0.0004 Å |
| b | 26.496 ± 0.004 Å |
| c | 11.3845 ± 0.0012 Å |
| α | 90° |
| β | 102.428 ± 0.007° |
| γ | 90° |
| Cell volume | 1604.6 ± 0.3 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0969 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.2488 |
| Weighted residual factors for all reflections included in the refinement | 0.2626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| 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. |
7129315.cif |
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Users of the data should acknowledge the original authors of the
structural data.