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Information card for entry 8104646
Preview
| Coordinates | 8104646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H12 N2 O3 S |
|---|---|
| Calculated formula | C8 H12 N2 O3 S |
| SMILES | C=Cn1cc[n+](c1)CCCS(=O)(=O)[O-] |
| Title of publication | The crystal structre of 3-(1-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonate, C8H12N2O3S |
| Authors of publication | Zhu, Yanfang; Xu, Guiyang; Song, Wenqi; Miao, Zongcheng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 5 |
| Pages of publication | 993 - 994 |
| a | 6.0324 ± 0.0005 Å |
| b | 7.1692 ± 0.0006 Å |
| c | 21.6655 ± 0.0017 Å |
| α | 90° |
| β | 97.022 ± 0.003° |
| γ | 90° |
| Cell volume | 929.95 ± 0.13 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 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 | 0.0437 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273474 (current) | 2022-03-07 | cif/ Adding structures of 8104646 via cif-deposit CGI script. |
8104646.cif |
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Users of the data should acknowledge the original authors of the
structural data.