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Information card for entry 1558160
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| Coordinates | 1558160.cif |
|---|---|
| Structure factors | 1558160.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3-Dimethyl-1<i>H</i>-imidazol-3-ium benzenesulfonate; 1,2-dimethyl-1<i>H</i>-imidazole |
|---|---|
| Formula | C16 H22 N4 O3 S |
| Calculated formula | C16 H22 N4 O3 S |
| Title of publication | 2,3-Dimethyl-1<i>H</i>-imidazol-3-ium benzenesulfonate‒1,2-dimethyl-1<i>H</i>-imidazole co-crystal |
| Authors of publication | Cyr, Noah; Zeller, Matthias; Hillesheim, Patrick C.; Mirjafari, Arsalan |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 5 |
| Pages of publication | x200689 |
| a | 10.882 ± 0.0006 Å |
| b | 8.4029 ± 0.0004 Å |
| c | 18.9678 ± 0.0011 Å |
| α | 90° |
| β | 95.44 ± 0.002° |
| γ | 90° |
| Cell volume | 1726.61 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252490 (current) | 2020-05-30 | cif/ hkl/ Adding structures of 1558160 via cif-deposit CGI script. |
1558160.cif 1558160.hkl |
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Users of the data should acknowledge the original authors of the
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