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Information card for entry 8107133
Preview
| Coordinates | 8107133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H18 N4 S |
|---|---|
| Calculated formula | C21 H18 N4 S |
| SMILES | S(c1n(c(nn1)c1ccncc1)c1ccccc1)Cc1c(cccc1)C |
| Title of publication | Crystal structure of 4-(5-((2-methylbenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine, C21H18N4S |
| Authors of publication | Sun, Guo-Xiang; Sun, Zhao-Hui; Yang, Ming-Yan; Wu, Hong-Ke |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 4 |
| Pages of publication | 1167 - 1168 |
| a | 18.264 ± 0.002 Å |
| b | 11.6302 ± 0.0014 Å |
| c | 8.9289 ± 0.001 Å |
| α | 90° |
| β | 101.683 ± 0.007° |
| γ | 90° |
| Cell volume | 1857.3 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0781 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282992 (current) | 2023-05-04 | cif/ Adding structures of 8107133 via cif-deposit CGI script. |
8107133.cif |
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