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Information card for entry 2311897
Preview
| Coordinates | 2311897.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-[(2,2-Difluoroethoxy)methyl]pyridinium iodide |
|---|---|
| Formula | C8 H10 F2 I N O |
| Calculated formula | C8 H10 F2 I N O |
| SMILES | [I-].FC(F)COCc1cc[nH+]cc1 |
| Title of publication | Weak hydrogen and halogen bonding in 4-[(2,2-difluoroethoxy)methyl]pyridinium iodide and 4-[(3-chloro-2,2,3,3-tetrafluoropropoxy)methyl]pyridinium iodide. |
| Authors of publication | Lu, Norman; Wei, Rong Jyun; Chiang, Hsing Fang; Thrasher, Joseph S.; Wen, Yuh Sheng; Liu, Ling Kang |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 9 |
| Pages of publication | 682 - 687 |
| a | 4.9221 ± 0.0001 Å |
| b | 8.4974 ± 0.0002 Å |
| c | 24.1323 ± 0.0007 Å |
| α | 90° |
| β | 91.61 ± 0.001° |
| γ | 90° |
| Cell volume | 1008.94 ± 0.04 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 | 0.0144 |
| Residual factor for significantly intense reflections | 0.0141 |
| Weighted residual factors for significantly intense reflections | 0.0288 |
| Weighted residual factors for all reflections included in the refinement | 0.0289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.284 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311897.cif |
| 246157 | 2019-12-26 | cif/ Adding structures of 2311897, 2311898 via cif-deposit CGI script. |
2311897.cif |
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Users of the data should acknowledge the original authors of the
structural data.