Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033860
Preview
| Coordinates | 4033860.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H4 N6 |
|---|---|
| Calculated formula | C4 H4 N6 |
| SMILES | c1cn(n2ccnn2)nn1 |
| 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 | 14.014 ± 0.0018 Å |
| b | 17.049 ± 0.002 Å |
| c | 4.9969 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1193.9 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0589 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 222437 (current) | 2019-11-04 | cif/ Adding structures of 4033860 via cif-deposit CGI script. |
4033860.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.