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Information card for entry 8105047
Preview
| Coordinates | 8105047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H15 N O5 S |
|---|---|
| Calculated formula | C6 H15 N O5 S |
| SMILES | C(CO)[NH+](CCO)CCS(=O)(=O)[O-] |
| Title of publication | Crystal structure of 2-(bis(2-hydroxyethyl)ammonio)ethane-1-sulfonate, C6H15NO5S |
| Authors of publication | Wang, Baogang; Man, Xiaxia |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 167 - 168 |
| a | 15.167 ± 0.005 Å |
| b | 6.422 ± 0.005 Å |
| c | 10.969 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 117.407 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 948.5 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0301 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274382 (current) | 2022-04-06 | cif/ Adding structures of 8105047 via cif-deposit CGI script. |
8105047.cif |
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Users of the data should acknowledge the original authors of the
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