Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020792
Preview
| Coordinates | 2020792.cif |
|---|---|
| Structure factors | 2020792.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3-[(2,2,3,3-Tetrafluoropropoxy)methyl]pyridinium saccharinate |
|---|---|
| Chemical name | 3-[(2,2,3,3-Tetrafluoropropoxy)methyl]pyridinium 1,1-dioxo-1λ^6^,2-benzothiazol-3-olate |
| Formula | C16 H14 F4 N2 O4 S |
| Calculated formula | C16 H14 F4 N2 O4 S |
| SMILES | S1(=O)([O-])=NC(=O)c2ccccc12.FC(F)(COCc1c[nH+]ccc1)C(F)F |
| Title of publication | Molecular structures of 3-[(2,2,3,3-tetrafluoropropoxy)methyl]- and 3-[(2,2,3,3,3-pentafluoropropoxy)methyl]pyridinium saccharinates |
| Authors of publication | Lu, Norman; Chiang, Hsing-Fang; Wei, Rong-Jyun; Wen, Yuh-Sheng; Liu, Ling-Kang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| a | 7.0975 ± 0.0004 Å |
| b | 7.9093 ± 0.0004 Å |
| c | 16.9976 ± 0.001 Å |
| α | 86.16 ± 0.002° |
| β | 83.141 ± 0.002° |
| γ | 66.564 ± 0.002° |
| Cell volume | 869 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0352 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020792.cif 2020792.hkl |
| 199083 | 2017-07-25 | cif/ hkl/ Adding structures of 2020792, 2020793 via cif-deposit CGI script. |
2020792.cif 2020792.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.