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Information card for entry 8105861
Preview
| Coordinates | 8105861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H7 N3 S |
|---|---|
| Calculated formula | C8 H7 N3 S |
| SMILES | S=C1NN=CN1c1ccccc1 |
| Title of publication | Crystal structure of 4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione, C8H7N3S |
| Authors of publication | Yeo, Chien Ing; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 4 |
| Pages of publication | 819 - 820 |
| a | 6.0155 ± 0.0001 Å |
| b | 14.1062 ± 0.0001 Å |
| c | 10.199 ± 0.0001 Å |
| α | 90° |
| β | 98.871 ± 0.001° |
| γ | 90° |
| Cell volume | 855.092 ± 0.018 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.025 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278166 (current) | 2022-09-26 | cif/ Adding structures of 8105861 via cif-deposit CGI script. |
8105861.cif |
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