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Information card for entry 8107494
Preview
| Coordinates | 8107494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H4 I N S3 |
|---|---|
| Calculated formula | C8 H4 I N S3 |
| SMILES | Ic1ccc(C2=NSSC2=S)cc1 |
| Title of publication | The crystal structure of 4-(4-iodophenyl)-5H-1,2,3-dithiazole-5-thione, C8H4INS3 |
| Authors of publication | Liao, Huiyang; Ni, Penghui |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 3 |
| Pages of publication | 559 - 561 |
| a | 11.806 ± 0.0019 Å |
| b | 7.8961 ± 0.0014 Å |
| c | 11.972 ± 0.002 Å |
| α | 90° |
| β | 110.981 ± 0.002° |
| γ | 90° |
| Cell volume | 1042.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285981 (current) | 2023-09-04 | cif/ Adding structures of 8107494 via cif-deposit CGI script. |
8107494.cif |
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