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Information card for entry 7245149
Preview
| Coordinates | 7245149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H9 N3 S2 |
|---|---|
| Calculated formula | C6 H9 N3 S2 |
| SMILES | S=C(N)N.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 | 11.4353 ± 0.0002 Å |
| b | 8.3568 ± 0.0001 Å |
| c | 18.7182 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1788.76 ± 0.04 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
7245149.cif |
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Users of the data should acknowledge the original authors of the
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