Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020839
Preview
| Coordinates | 2020839.cif |
|---|---|
| Structure factors | 2020839.hkl |
| Original IUCr paper | HTML |
| Chemical name | [(1-{4-[2-(2,4-Dihydroxyphenyl)diazen-1-yl]phenyl}ethylidene)amino]thiourea 1,1,2,2-tetrachloroethane monosolvate |
|---|---|
| Formula | C17 H17 Cl4 N5 O2 S |
| Calculated formula | C17 H17 Cl4 N5 O2 S |
| SMILES | O=c1c(ccc(O)c1)=NNc1ccc(cc1)C(=N\NC(=S)N)\C.C(C(Cl)Cl)(Cl)Cl |
| Title of publication | Crystal structure of a 1,1,2,2-tetrachloroethane-solvated hydrazinecarbothioamide compound |
| Authors of publication | Riyadh, Sayed; Hughes, David L.; Said, Musa A. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| Pages of publication | 1271 |
| a | 5.9124 ± 0.0002 Å |
| b | 17.6155 ± 0.0005 Å |
| c | 20.3351 ± 0.0006 Å |
| α | 90° |
| β | 96.563 ± 0.003° |
| γ | 90° |
| Cell volume | 2104.02 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0865 |
| Residual factor for significantly intense reflections | 0.0764 |
| Weighted residual factors for significantly intense reflections | 0.1967 |
| Weighted residual factors for all reflections included in the refinement | 0.2035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199460 (current) | 2017-08-02 | cif/ hkl/ Adding structures of 2020839 via cif-deposit CGI script. |
2020839.cif 2020839.hkl |
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.