Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2023403
Preview
| Coordinates | 2023403.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-<i>a</i>]pyridin-4-ium chloride |
|---|---|
| Formula | C11 H6 Cl N3 S Se |
| Calculated formula | C11 H6 Cl N3 S Se |
| Title of publication | Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyano-thio-phen-3-yl)-[1,2,4]selena-diazolo[4,5-<i>a</i>]pyridin-4-ium chloride. |
| Authors of publication | Sapronov, Alexander A.; Dukhnovsky, Evgeny A.; Kubasov, Alexey S.; Novikov, Alexander S.; Grishina, Maria M.; Dobrokhotova, Ekaterina V.; Komarovskikh, Milena R.; Shikhaliyev, Namiq Q.; Akkurt, Mehmet; Bhattarai, Ajaya; Tskhovrebov, Alexander G. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | Pt 3 |
| Pages of publication | 224 - 228 |
| a | 7.142 ± 0.003 Å |
| b | 8.824 ± 0.004 Å |
| c | 10.255 ± 0.005 Å |
| α | 101.566 ± 0.013° |
| β | 107.022 ± 0.014° |
| γ | 97.55 ± 0.01° |
| Cell volume | 592.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299182 (current) | 2025-04-05 | cif/ Updating files of 2023403 Original log message: Adding full bibliography for 2023403.cif. |
2023403.cif |
| 297752 | 2025-02-15 | cif/ Adding structures of 2023403 via cif-deposit CGI script. |
2023403.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.