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Information card for entry 2241391
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| Coordinates | 2241391.cif |
|---|---|
| Structure factors | 2241391.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-Methyl-2-(prop-2-en-1-ylsulfanyl)-1<i>H</i>-imidazol-3-ium bromide |
|---|---|
| Formula | C7 H11 Br N2 S |
| Calculated formula | C7 H11 Br N2 S |
| SMILES | [Br-].[nH]1cc[n+](c1SCC=C)C |
| Title of publication | Crystal structure of a methimazole-based ionic liquid |
| Authors of publication | Gaitor, Jamie C.; Zayas, Manuel Sanchez; Myrthil, Darrel J.; White, Frankie; Hendrich, Jeffrey M.; Sykora, Richard E.; O'Brien, Richard A.; Reilly, John T.; Mirjafari, Arsalan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1008 - o1009 |
| a | 10.8692 ± 0.0007 Å |
| b | 7.4103 ± 0.0005 Å |
| c | 12.8551 ± 0.0009 Å |
| α | 90° |
| β | 104.006 ± 0.007° |
| γ | 90° |
| Cell volume | 1004.62 ± 0.12 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0607 |
| Weighted residual factors for all reflections included in the refinement | 0.0647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241391.cif 2241391.hkl |
| 171473 | 2015-12-13 | cif/ hkl/ Adding structures of 2241391 via cif-deposit CGI script. |
2241391.cif 2241391.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.