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Information card for entry 2020746
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| Coordinates | 2020746.cif |
|---|---|
| Structure factors | 2020746.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-[(2,2,3,3-Tetrafluoropropoxy)methyl]pyridinium bromide |
|---|---|
| Formula | C9 H10 Br F4 N O |
| Calculated formula | C9 H10 Br F4 N O |
| SMILES | c1cc(cc[nH+]1)COCC(C(F)F)(F)F.[Br-] |
| Title of publication | Weak hydrogen bonding and fluorous interactions in the chloride and bromide salts of 4-[(2,2,3,3-tetrafluoropropoxy)methyl]pyridinium |
| Authors of publication | Lu, Norman; Wei, Rong-Jyun; Lin, Kwan-Yu; Alagesan, Mani; Wen, Yuh-Sheng; Liu, Ling-Kang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| a | 4.7977 ± 0.0003 Å |
| b | 8.3123 ± 0.0006 Å |
| c | 27.739 ± 0.002 Å |
| α | 90° |
| β | 92.646 ± 0.003° |
| γ | 90° |
| Cell volume | 1105.05 ± 0.13 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0269 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0449 |
| Weighted residual factors for all reflections included in the refinement | 0.0469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194405 (current) | 2017-03-22 | cif/ hkl/ Adding structures of 2020745, 2020746 via cif-deposit CGI script. |
2020746.cif 2020746.hkl |
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Users of the data should acknowledge the original authors of the
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