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Information card for entry 4033862
Preview
| Coordinates | 4033862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 N6 O2 S |
|---|---|
| Calculated formula | C17 H16 N6 O2 S |
| SMILES | C(=N\NS(=O)(=O)c1ccc(cc1)C)(/C=N/n1ccnn1)\c1ccccc1 |
| Title of publication | Strategy for Extending the Nitrogen Chain: The Bis(1,2,3-triazole) Formation Reaction from Tosylhydrazones and <i>N</i>-Amino Azole. |
| Authors of publication | Yang, Hongwei; Huang, Liping; Xu, Minxian; Tang, Yongxing; Wang, Bohan; Cheng, Guangbin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 10629 - 10634 |
| a | 5.9826 ± 0.0005 Å |
| b | 10.7112 ± 0.0011 Å |
| c | 27.094 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1736.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0819 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033862.cif |
| 222439 | 2019-11-04 | cif/ Adding structures of 4033862 via cif-deposit CGI script. |
4033862.cif |
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Users of the data should acknowledge the original authors of the
structural data.