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Information card for entry 2108739
Preview
| Coordinates | 2108739.cif |
|---|---|
| Structure factors | 2108739.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H10 Cl2 O2 S2 |
|---|---|
| Calculated formula | C18 H10 Cl2 O2 S2 |
| SMILES | c12cc(cc(c1C(=O)/C(S2)=C1\Sc2cc(cc(c2C1=O)C)Cl)C)Cl |
| 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 | 4.6455 ± 0.0003 Å |
| b | 15.9427 ± 0.0008 Å |
| c | 10.1908 ± 0.0006 Å |
| α | 90° |
| β | 95.846 ± 0.004° |
| γ | 90° |
| Cell volume | 750.82 ± 0.08 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0874 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1821 |
| Weighted residual factors for all reflections included in the refinement | 0.2008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2108739.cif 2108739.hkl |
| 260507 | 2021-01-05 | cif/ hkl/ Adding structures of 2108739, 2108740 via cif-deposit CGI script. |
2108739.cif 2108739.hkl |
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Users of the data should acknowledge the original authors of the
structural data.