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Information card for entry 2022300
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| Coordinates | 2022300.cif |
|---|---|
| Structure factors | 2022300.hkl |
| Original IUCr paper | HTML |
| Common name | Trithiocyanuric acid‒2,2'-bipyridine (2/1) |
|---|---|
| Chemical name | 1,3,5-Triazinane-2,4,6-trithione‒2,2'-bipyridine (2/1) |
| Formula | C16 H14 N8 S6 |
| Calculated formula | C16 H14 N8 S6 |
| SMILES | C1(=S)NC(=S)NC(=S)N1.c1(ccccn1)c1ccccn1.C1(=S)NC(=S)NC(=S)N1 |
| Title of publication | Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms |
| Authors of publication | Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka Justyna; Wojtulewski, Sławomir; Palusiak, Marcin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 49 - 55 |
| a | 12.3039 ± 0.0004 Å |
| b | 6.4431 ± 0.0002 Å |
| c | 25.9547 ± 0.0007 Å |
| α | 90° |
| β | 94.145 ± 0.003° |
| γ | 90° |
| Cell volume | 2052.18 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260341 (current) | 2021-01-01 | cif/ hkl/ Adding structures of 2022300, 2022301 via cif-deposit CGI script. |
2022300.cif 2022300.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.