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Information card for entry 1550200
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| Coordinates | 1550200.cif |
|---|---|
| Structure factors | 1550200.hkl |
| Original IUCr paper | HTML |
| Common name | 4-(Aminothioxomethyl)-1-methyl-pyridinium |
|---|---|
| Chemical name | 1-Methyl-4-thiocarbamoylpyridin-1-ium iodide |
| Formula | C7 H9 I N2 S |
| Calculated formula | C7 H9 I N2 S |
| SMILES | [I-].S=C(N)c1cc[n+](cc1)C |
| Title of publication | 1-Methyl-4-thiocarbamoylpyridin-1-ium iodide |
| Authors of publication | Shotonwa, Ibukun O.; Boeré, René T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 11 |
| a | 19.6249 ± 0.0016 Å |
| b | 7.2198 ± 0.0006 Å |
| c | 14.9117 ± 0.0012 Å |
| α | 90° |
| β | 108.592 ± 0.001° |
| γ | 90° |
| Cell volume | 2002.5 ± 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 | 0.0161 |
| Residual factor for significantly intense reflections | 0.0138 |
| Weighted residual factors for significantly intense reflections | 0.0309 |
| Weighted residual factors for all reflections included in the refinement | 0.0317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211830 (current) | 2018-11-07 | cif/ hkl/ Adding structures of 1550200 via cif-deposit CGI script. |
1550200.cif 1550200.hkl |
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Users of the data should acknowledge the original authors of the
structural data.