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Information card for entry 2021190
Preview
| Coordinates | 2021190.cif |
|---|---|
| Structure factors | 2021190.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2-Dihydro-1,1'-bi[thiazolo[3,2-<i>a</i>]quinoline]-10a,10a'-diium iodide triiodide |
|---|---|
| Formula | C22 H16 I4 N2 S2 |
| Calculated formula | C22 H16 I4 N2 S2 |
| SMILES | [I-].[I-](I)I.s1c2[n+](c3c(cc2)cccc3)c(c1)C1[n+]2c(SC1)ccc1ccccc21 |
| Title of publication | Why are reactions of 2- and 8-thioquinoline derivatives with iodine different? |
| Authors of publication | Rudakov, Boris V.; Stash, Adam I.; Makarov, Gennady I.; Matveychuk, Yury V.; Zherebtsov, Dmitry A.; Bartashevich, Ekaterina V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| a | 8.409 ± 0.0004 Å |
| b | 11.1793 ± 0.0005 Å |
| c | 15.0322 ± 0.0007 Å |
| α | 100.233 ± 0.001° |
| β | 105.798 ± 0.001° |
| γ | 100.372 ± 0.001° |
| Cell volume | 1298.61 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0779 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209274 (current) | 2018-07-26 | cif/ hkl/ Adding structures of 2021189, 2021190 via cif-deposit CGI script. |
2021190.cif 2021190.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.