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Information card for entry 2022137
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| Coordinates | 2022137.cif |
|---|---|
| Structure factors | 2022137.hkl |
| Original IUCr paper | HTML |
| Common name | 4,6-Dimethyl-2-pyrimidothionium bifluoride‒thiourea (1/1) |
|---|---|
| Chemical name | 4,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-1-ium bifluoride‒thiourea (1/1) |
| Formula | C7 H14 F2 N4 S2 |
| Calculated formula | C7 H14 F2 N4 S2 |
| SMILES | c1(=S)[nH+]c(cc([nH]1)C)C.[F][H][F].S=C(N)N |
| Title of publication | Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides |
| Authors of publication | Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 468 - 475 |
| a | 6.3876 ± 0.0011 Å |
| b | 8.8268 ± 0.0013 Å |
| c | 10.5 ± 0.002 Å |
| α | 90° |
| β | 99.355 ± 0.015° |
| γ | 90° |
| Cell volume | 584.14 ± 0.17 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.0707 |
| Weighted residual factors for significantly intense reflections | 0.2168 |
| Weighted residual factors for all reflections included in the refinement | 0.2199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252947 (current) | 2020-06-06 | cif/ hkl/ Adding structures of 2022133, 2022134, 2022135, 2022136, 2022137, 2022138, 2022139 via cif-deposit CGI script. |
2022137.cif 2022137.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.