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Information card for entry 2108836
Preview
| Coordinates | 2108836.cif |
|---|---|
| Structure factors | 2108836.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-(iodomethyl)-2,3-dihydro-[1,4]thiazino[2,3,4-ij]quinolin-4-ium monoiodide |
|---|---|
| Formula | C12 H11 I2 N S |
| Calculated formula | C12 H11 I2 N S |
| SMILES | ICC1[n+]2cccc3cccc(SC1)c23.[I-] |
| Title of publication | The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides |
| Authors of publication | Yushina, Irina; Krylov, Alexander; Leonidov, Ivan I.; Batalov, Vladimir; Chen, Yu-Sheng; Wang, Suyin Grass; Stash, Adam; Bartashevich, Ekaterina |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 4 |
| a | 8.1178 ± 0.0002 Å |
| b | 12.0928 ± 0.0003 Å |
| c | 14.4689 ± 0.0003 Å |
| α | 88.1883 ± 0.0007° |
| β | 89.472 ± 0.0006° |
| γ | 73.9234 ± 0.0008° |
| Cell volume | 1364.14 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0344 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.41426 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267585 (current) | 2021-07-16 | cif/ hkl/ Adding structures of 2108835, 2108836, 2108837 via cif-deposit CGI script. |
2108836.cif 2108836.hkl |
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Users of the data should acknowledge the original authors of the
structural data.