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Information card for entry 2020793
Preview
| Coordinates | 2020793.cif |
|---|---|
| Structure factors | 2020793.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-[(2,2,3,3,3-Pentafluoropropoxy)methyl]pyridinium saccharinate |
|---|---|
| Chemical name | 3-[(2,2,3,3,3-Pentafluoropropoxy)methyl]pyridinium 1,1-dioxo-1λ^6^,2-benzothiazol-3-olate |
| Formula | C16 H13 F5 N2 O4 S |
| Calculated formula | C16 H13 F5 N2 O4 S |
| SMILES | S1(=O)([O-])=NC(=O)c2ccccc12.FC(F)(COCc1ccc[nH+]c1)C(F)(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 | 21.6747 ± 0.0006 Å |
| b | 21.6747 ± 0.0006 Å |
| c | 7.285 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3422.44 ± 0.19 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.0633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
2020793.cif 2020793.hkl |
| 199083 | 2017-07-25 | cif/ hkl/ Adding structures of 2020792, 2020793 via cif-deposit CGI script. |
2020793.cif 2020793.hkl |
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