Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108740
Preview
| Coordinates | 2108740.cif |
|---|---|
| Structure factors | 2108740.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H10 Cl2 O2 S2 |
|---|---|
| Calculated formula | C18 H10 Cl2 O2 S2 |
| SMILES | S1/C(=C2/Sc3cc(cc(c3C2=O)C)Cl)C(=O)c2c(cc(cc12)Cl)C |
| Title of publication | Crystal structures and dielectric properties of 4,4'-dimethyl-6,6'-dichlorothioindigo (Pigment Red 181) |
| Authors of publication | Sakthidharan, C. P.; Niewa, R.; Zherebtsov, D. A.; Podgornov, F. V.; Matveychuk, Y. V.; Bartashevich, E. V.; Nayfert, S. A.; Adonin, S. A.; Gavrilyak, M. V.; Boronin, V. A.; Polozov, M. A.; Karthikeyan, S.; Sarojadevi, M.; Rajakumar, K.; Prabunathan, P. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 23 - 30 |
| a | 3.8612 ± 0.0002 Å |
| b | 8.8249 ± 0.0003 Å |
| c | 11.2319 ± 0.0005 Å |
| α | 94.972 ± 0.003° |
| β | 92.244 ± 0.003° |
| γ | 90.968 ± 0.003° |
| Cell volume | 380.91 ± 0.03 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0367 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.719 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261795 (current) | 2021-02-05 | cif/ Updating files of 2108739, 2108740 Original log message: Adding full bibliography for 2108739--2108740.cif. |
2108740.cif 2108740.hkl |
| 260507 | 2021-01-05 | cif/ hkl/ Adding structures of 2108739, 2108740 via cif-deposit CGI script. |
2108740.cif 2108740.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.