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Information card for entry 2239396
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| Coordinates | 2239396.cif |
|---|---|
| Structure factors | 2239396.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Thiocarbamoylpyridine hydroiodide |
|---|---|
| Formula | C6 H7 I N2 S |
| Calculated formula | C6 H7 I N2 S |
| SMILES | [I-].S=C(N)c1cc[nH+]cc1 |
| Title of publication | 4-Thiocarbamoylpyridin-1-ium iodide |
| Authors of publication | Shotonwa, Ibukun O.; Boeré, René T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o340 - o341 |
| a | 18.758 ± 0.0011 Å |
| b | 7.7476 ± 0.0004 Å |
| c | 24.1784 ± 0.0014 Å |
| α | 90° |
| β | 101.165 ± 0.001° |
| γ | 90° |
| Cell volume | 3447.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0163 |
| Residual factor for significantly intense reflections | 0.0144 |
| Weighted residual factors for significantly intense reflections | 0.0329 |
| Weighted residual factors for all reflections included in the refinement | 0.0336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239396.cif 2239396.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239396.cif 2239396.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239396.cif 2239396.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239396.cif 2239396.hkl |
| 110679 | 2014-04-19 | cif/ hkl/ Adding structures of 2239396 via cif-deposit CGI script. |
2239396.cif 2239396.hkl |
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Users of the data should acknowledge the original authors of the
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