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Information card for entry 2022301
Preview
| Coordinates | 2022301.cif |
|---|---|
| Structure factors | 2022301.hkl |
| Original IUCr paper | HTML |
| Common name | Trithiocyanuric acid‒4-methylbenzohydrazide (1/1) |
|---|---|
| Chemical name | 1,3,5-Triazinane-2,4,6-trithione‒4-methylbenzohydrazide (1/1) |
| Formula | C11 H13 N5 O S3 |
| Calculated formula | C11 H13 N5 O S3 |
| SMILES | S=C1NC(=S)NC(=S)N1.O=C(NN)c1ccc(cc1)C |
| 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 | 24.5777 ± 0.0004 Å |
| b | 8.9406 ± 0.0001 Å |
| c | 13.3772 ± 0.0002 Å |
| α | 90° |
| β | 93.313 ± 0.002° |
| γ | 90° |
| Cell volume | 2934.59 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0453 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
2022301.cif 2022301.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.