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Information card for entry 2020682
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| Coordinates | 2020682.cif |
|---|---|
| Structure factors | 2020682.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-[(2,2,2-Trifluoroethoxy)methyl]pyridinium chloride |
|---|---|
| Formula | C8 H9 Cl F3 N O |
| Calculated formula | C8 H9 Cl F3 N O |
| SMILES | [Cl-].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 | 9.2236 ± 0.0003 Å |
| b | 13.5704 ± 0.0005 Å |
| c | 15.86 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1985.16 ± 0.12 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0592 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188789 (current) | 2016-12-01 | cif/ hkl/ Adding structures of 2020681, 2020682 via cif-deposit CGI script. |
2020682.cif 2020682.hkl |
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Users of the data should acknowledge the original authors of the
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