Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7063561
Preview
| Coordinates | 7063561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C2 H3 Cl N6 |
|---|---|
| Calculated formula | C2 H3 Cl N6 |
| Title of publication | Parent 1,4-dihydro-[1,2,3]triazolo[4,5-d][1,2,3]triazole and its derivatives as precursors for the design of promising high energy density materials |
| Authors of publication | Kuznetsova, Agata N.; Leonov, Nikita E.; Anikin, Oleg V.; Klenov, Michael S.; Churakov, Aleksandr M.; Strelenko, Yurii A.; Novikov, Roman A.; Fedyanin, Ivan V.; Pivkina, Alla N.; Kon’kova, Tatiana S.; Sinditskii, Valery P.; Smirnova, Anastasia D.; Tartakovsky, Vladimir A. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2025 |
| Journal volume | 49 |
| Journal issue | 1 |
| Pages of publication | 311 - 320 |
| a | 6.5074 ± 0.0003 Å |
| b | 13.053 ± 0.0006 Å |
| c | 7.7581 ± 0.0004 Å |
| α | 90° |
| β | 114.532 ± 0.002° |
| γ | 90° |
| Cell volume | 599.49 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0323 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298997 (current) | 2025-04-05 | cif/ Updating files of 7063553, 7063554, 7063555, 7063556, 7063557, 7063558, 7063559, 7063560, 7063561 Original log message: Adding full bibliography for 7063553--7063561.cif. |
7063561.cif |
| 296131 | 2024-11-27 | cif/ Adding structures of 7063553, 7063554, 7063555, 7063556, 7063557, 7063558, 7063559, 7063560, 7063561 via cif-deposit CGI script. |
7063561.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.