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Information card for entry 2243326
Preview
| Coordinates | 2243326.cif |
|---|---|
| Structure factors | 2243326.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Dimethoxy-2-(methylsulfanyl)imidazolium tetrafluoridoborate |
|---|---|
| Formula | C6 H11 B F4 N2 O2 S |
| Calculated formula | C6 H11 B F4 N2 O2 S |
| SMILES | S(c1n(OC)cc[n+]1OC)C.[B](F)(F)(F)[F-] |
| Title of publication | Synthesis and crystal structures of two 1,3-di(alkyloxy)-2-(methylsulfanyl)imidazolium tetrafluoridoborates |
| Authors of publication | Gelbrich, Thomas; Lampl, Martin; Laus, Gerhard; Kahlenberg, Volker; Huppertz, Hubert; Schottenberger, Herwig |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| Pages of publication | 552 - 556 |
| a | 8.1049 ± 0.0007 Å |
| b | 11.6979 ± 0.001 Å |
| c | 12.081 ± 0.0012 Å |
| α | 90° |
| β | 90.069 ± 0.009° |
| γ | 90° |
| Cell volume | 1145.4 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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 |
|---|---|---|---|
| 249476 (current) | 2020-03-18 | cif/ hkl/ Adding structures of 2243326, 2243327 via cif-deposit CGI script. |
2243326.cif 2243326.hkl |
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Users of the data should acknowledge the original authors of the
structural data.