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Information card for entry 8106321
Preview
| Coordinates | 8106321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 N4 S |
|---|---|
| Calculated formula | C16 H12 N4 S |
| Title of publication | Crystal structure of 3,6-diphenyl-7H-[1,2,4]-triazolo[3,4-b][1,3,4]thiadiazine, C16H12N4S |
| Authors of publication | Ding, Qichun; Dai, Shudong; Zhang, Li-Xue |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 5 |
| Pages of publication | 849 - 851 |
| a | 22.151 ± 0.004 Å |
| b | 12.484 ± 0.002 Å |
| c | 10.2018 ± 0.0019 Å |
| α | 90° |
| β | 101.073 ± 0.006° |
| γ | 90° |
| Cell volume | 2768.6 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0897 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1428 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0262 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279697 (current) | 2022-12-05 | cif/ Adding structures of 8106321 via cif-deposit CGI script. |
8106321.cif |
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Users of the data should acknowledge the original authors of the
structural data.