Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1565023
Preview
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 |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.