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Information card for entry 4033861
Preview
| Coordinates | 4033861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H8 N6 |
|---|---|
| Calculated formula | C10 H8 N6 |
| SMILES | c1(cn(nn1)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 | 5.5409 ± 0.0006 Å |
| b | 8.9312 ± 0.0011 Å |
| c | 10.2919 ± 0.0013 Å |
| α | 90° |
| β | 93.877 ± 0.005° |
| γ | 90° |
| Cell volume | 508.15 ± 0.11 Å3 |
| Cell temperature | 172 ± 2 K |
| Ambient diffraction temperature | 172 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0641 |
| Weighted residual factors for all reflections included in the refinement | 0.0694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
4033861.cif |
| 222438 | 2019-11-04 | cif/ Adding structures of 4033861 via cif-deposit CGI script. |
4033861.cif |
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Users of the data should acknowledge the original authors of the
structural data.