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Information card for entry 2022138
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| Coordinates | 2022138.cif |
|---|---|
| Structure factors | 2022138.hkl |
| Original IUCr paper | HTML |
| Common name | 4,6-Dimethyl-2-pyrimidothionium bromide |
|---|---|
| Chemical name | 4,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-1-ium bromide |
| Formula | C6 H9 Br N2 S |
| Calculated formula | C6 H9 Br N2 S |
| SMILES | [Br-].S=C1[NH+]=C(C=C(N1)C)C |
| 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 | 8.4675 ± 0.0011 Å |
| b | 14.9142 ± 0.0019 Å |
| c | 6.8814 ± 0.0009 Å |
| α | 90° |
| β | 101.575 ± 0.01° |
| γ | 90° |
| Cell volume | 851.35 ± 0.19 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1641 |
| Weighted residual factors for all reflections included in the refinement | 0.1681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2022138.cif 2022138.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.