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Information card for entry 7245152
Preview
| Coordinates | 7245152.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H8 N4 S4 |
|---|---|
| Calculated formula | C8 H8 N4 S4 |
| SMILES | S=C1NC(=S)NC(=S)N1.S=C1C=CNC=C1 |
| Title of publication | Co-crystal synthesis of 2- and 4-mercaptopyridines with thiourea and its analogue, trithiocyanuric acid |
| Authors of publication | Wzgarda-Raj, Kinga; Książkiewicz, Olga; Palusiak, Marcin |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 4.114 ± 0.0001 Å |
| b | 12.3715 ± 0.0001 Å |
| c | 23.8214 ± 0.0002 Å |
| α | 90° |
| β | 90.32 ± 0.001° |
| γ | 90° |
| Cell volume | 1212.4 ± 0.03 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276811 (current) | 2022-07-23 | cif/ Adding structures of 7245149, 7245150, 7245151, 7245152 via cif-deposit CGI script. |
7245152.cif |
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Users of the data should acknowledge the original authors of the
structural data.