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Information card for entry 1544217
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| Coordinates | 1544217.cif |
|---|---|
| Structure factors | 1544217.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-[(2,3-Dibromoallyl)sulfanyl]-1-methyl-1<i>H</i>-imidazol-3-ium bromide |
|---|---|
| Formula | C7 H9 Br3 N2 S |
| Calculated formula | C7 H9 Br3 N2 S |
| SMILES | Br/C=C(/Br)CSc1[nH+]ccn1C.[Br-] |
| Title of publication | (<i>E</i>)-2-[(2,3-Dibromoallyl)sulfanyl]-1-methyl-1<i>H</i>-imidazol-3-ium bromide |
| Authors of publication | Oberparleiter, Stefan; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161499 |
| a | 7.2101 ± 0.0003 Å |
| b | 8.2105 ± 0.0003 Å |
| c | 20.5363 ± 0.0008 Å |
| α | 90° |
| β | 90.619 ± 0.001° |
| γ | 90° |
| Cell volume | 1215.65 ± 0.08 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.0266 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0507 |
| Weighted residual factors for all reflections included in the refinement | 0.0524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186807 (current) | 2016-09-28 | cif/ hkl/ Adding structures of 1544217 via cif-deposit CGI script. |
1544217.cif 1544217.hkl |
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Users of the data should acknowledge the original authors of the
structural data.