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Information card for entry 2020681
Preview
| Coordinates | 2020681.cif |
|---|---|
| Structure factors | 2020681.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-[(2,2,2-Trifluoroethoxy)methyl]pyridinium iodide |
|---|---|
| Formula | C8 H9 F3 I N O |
| Calculated formula | C8 H9 F3 I N O |
| SMILES | [I-].FC(F)(F)COCc1cc[nH+]cc1 |
| Title of publication | New fluorous ponytailed 4-[(2,2,2-trifluoroethoxy)methyl]pyridinium halide salts |
| Authors of publication | Lu, Norman; Alagesan, Mani; Ho, Chi-Liang; Wei, Rong-Jyun; Kung, Chih-Chieh; Chang, Jung-Shan; Wen, Yuh-Sheng; Liu, Ling-Kang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1007 - 1011 |
| a | 7.8651 ± 0.0003 Å |
| b | 9.2595 ± 0.0003 Å |
| c | 14.7958 ± 0.0005 Å |
| α | 90° |
| β | 101.151 ± 0.001° |
| γ | 90° |
| Cell volume | 1057.19 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0125 |
| Residual factor for significantly intense reflections | 0.0124 |
| Weighted residual factors for significantly intense reflections | 0.0279 |
| Weighted residual factors for all reflections included in the refinement | 0.0279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
| 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. |
2020681.cif 2020681.hkl |
| 188789 | 2016-12-01 | cif/ hkl/ Adding structures of 2020681, 2020682 via cif-deposit CGI script. |
2020681.cif 2020681.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.