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Information card for entry 2022404
Preview
| Coordinates | 2022404.cif |
|---|---|
| Structure factors | 2022404.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3,5-Triazinane-2,4,6-trithione‒4-(pyridin-4-ylsulfanyl)pyridine‒1,4-bis(pyridin-4-yl)tetrasulfane (2/2/1) |
|---|---|
| Formula | C36 H30 N12 S12 |
| Calculated formula | C36 H30 N12 S12 |
| SMILES | S(c1ccncc1)c1ccncc1.S=C1NC(=S)NC(=S)N1.S=C1NC(=S)NC(=S)N1.S(SSSc1ccncc1)c1ccncc1.S(c1ccncc1)c1ccncc1 |
| Title of publication | A rare case of a 2:2:1 ternary cocrystal of pyridine sulfides and trithiocyanuric acid |
| Authors of publication | Wzgarda-Raj, Kinga; Ksiażkiewicz, Olga; Palusiak, Marcin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 8 |
| a | 9.8898 ± 0.0001 Å |
| b | 15.8351 ± 0.0002 Å |
| c | 16.4327 ± 0.0001 Å |
| α | 111.84 ± 0.001° |
| β | 99.655 ± 0.001° |
| γ | 104.689 ± 0.001° |
| Cell volume | 2210.08 ± 0.05 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0415 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267665 (current) | 2021-07-21 | cif/ hkl/ Adding structures of 2022404 via cif-deposit CGI script. |
2022404.cif 2022404.hkl |
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Users of the data should acknowledge the original authors of the
structural data.