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Information card for entry 1565023
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| Coordinates | 1565023.cif |
|---|---|
| Structure factors | 1565023.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(Methylsulfonyl)oxy]pyridin-1-ium methanesulfonate |
|---|---|
| Formula | C7 H11 N O6 S2 |
| Calculated formula | C7 H11 N O6 S2 |
| SMILES | c1cccc[n+]1OS(=O)(=O)C.CS(=O)(=O)[O-] |
| Title of publication | 1-[(Methylsulfonyl)oxy]pyridin-1-ium methanesulfonate |
| Authors of publication | Taeufer, Tobias; Spannenberg, Anke; Pospech, Jola |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | x211026 |
| a | 7.9335 ± 0.0003 Å |
| b | 7.6255 ± 0.0003 Å |
| c | 18.3875 ± 0.0007 Å |
| α | 90° |
| β | 99.0734 ± 0.0014° |
| γ | 90° |
| Cell volume | 1098.47 ± 0.07 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270050 (current) | 2021-10-20 | cif/ hkl/ Adding structures of 1565023 via cif-deposit CGI script. |
1565023.cif 1565023.hkl |
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Users of the data should acknowledge the original authors of the
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