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Information card for entry 2021189
Preview
| Coordinates | 2021189.cif |
|---|---|
| Structure factors | 2021189.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,2-Dihydro-1,1'-bi[thiazolo[3,2-<i>a</i>]quinoline]-10a,10a'-diium diiodide hemihydrate |
|---|---|
| Formula | C22 H17 I2 N2 O0.5 S2 |
| Calculated formula | C22 H17 I2 N2 O0.5 S2 |
| SMILES | [I-].[I-].s1c2[n+](c3c(cc2)cccc3)c(c1)C1[n+]2c(SC1)ccc1ccccc21.O |
| 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 | 21.3218 ± 0.0016 Å |
| b | 8.6006 ± 0.0006 Å |
| c | 25.2773 ± 0.0019 Å |
| α | 90° |
| β | 112.768 ± 0.002° |
| γ | 90° |
| Cell volume | 4274.2 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021189.cif 2021189.hkl |
| 209274 | 2018-07-26 | cif/ hkl/ Adding structures of 2021189, 2021190 via cif-deposit CGI script. |
2021189.cif 2021189.hkl |
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Users of the data should acknowledge the original authors of the
structural data.