Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543477
Preview
| Coordinates | 1543477.cif |
|---|---|
| Structure factors | 1543477.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-(Ethane-1,2-diyl)bis[3-(4-chlorobenzoyl)thiourea] |
|---|---|
| Formula | C18 H16 Cl2 N4 O2 S2 |
| Calculated formula | C18 H16 Cl2 N4 O2 S2 |
| SMILES | Clc1ccc(cc1)C(=O)NC(=S)NCCNC(=S)NC(=O)c1ccc(Cl)cc1 |
| Title of publication | 1,1'-(Ethane-1,2-diyl)bis[3-(4-chlorobenzoyl)thiourea] |
| Authors of publication | Abusaadiya, Salima M.; Yamin, Bohari M.; Ngatiman, Fadzlee; Hasbullah, Siti Aishah |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160927 |
| a | 6.0099 ± 0.0003 Å |
| b | 8.7905 ± 0.0004 Å |
| c | 9.2603 ± 0.0004 Å |
| α | 91.03 ± 0.002° |
| β | 91.835 ± 0.002° |
| γ | 94.878 ± 0.002° |
| Cell volume | 487.09 ± 0.04 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183689 (current) | 2016-06-18 | cif/ hkl/ Adding structures of 1543477 via cif-deposit CGI script. |
1543477.cif 1543477.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.