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Information card for entry 2242609
Preview
| Coordinates | 2242609.cif |
|---|---|
| Structure factors | 2242609.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-Cyano-1-methylpyridinium hexafluoridophosphate |
|---|---|
| Formula | C7 H7 F6 N2 P |
| Calculated formula | C7 H7 F6 N2 P |
| Title of publication | Crystal structures of the hexafluoridophosphate salts of the isomeric 2-, 3- and 4-cyano-1-methylpyridinium cations and determination of solid-state interaction energies |
| Authors of publication | Mague, Joel T.; Larrabee, Erin; Olivier, David; Vaccaro, Francesca; Riley, Kevin E.; Koplitz, Lynn V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1322 - 1329 |
| a | 7.8484 ± 0.0002 Å |
| b | 10.8964 ± 0.0002 Å |
| c | 11.8669 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1014.85 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242609.cif 2242609.hkl |
| 210132 | 2018-08-25 | cif/ hkl/ Adding structures of 2242608, 2242609, 2242610 via cif-deposit CGI script. |
2242609.cif 2242609.hkl |
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Users of the data should acknowledge the original authors of the
structural data.