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Information card for entry 2237673
Preview
| Coordinates | 2237673.cif |
|---|---|
| Structure factors | 2237673.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,3-Bis(6-methylpyridin-2-yl)-1<i>H</i>-imidazol-3-ium hexafluorophosphate |
|---|---|
| Formula | C17 H19 F6 N4 P |
| Calculated formula | C17 H19 F6 N4 P |
| SMILES | [P](F)(F)(F)(F)(F)[F-].n1(c[n+](Cc2nc(C)ccc2)cc1)Cc1nc(ccc1)C |
| Title of publication | 1,3-Bis(6-methylpyridin-2-yl)-1<i>H</i>-imidazol-3-ium hexafluorophosphate |
| Authors of publication | Bae, Hoyeon; Yoon, Minyoung; Sun, Ho-Jung; Lee, Dong-Heon; Park, Gyungse |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o549 |
| a | 6.3839 ± 0.0003 Å |
| b | 12.0353 ± 0.0005 Å |
| c | 12.8006 ± 0.0005 Å |
| α | 108.039 ± 0.002° |
| β | 96.091 ± 0.002° |
| γ | 100.593 ± 0.002° |
| Cell volume | 905.12 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237673.cif 2237673.hkl |
| 181298 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/76. |
2237673.cif 2237673.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2237673.cif 2237673.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237673.cif 2237673.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237673.cif 2237673.hkl |
| 85420 | 2013-05-07 | cif/ Adding structures of 2237673 via cif-deposit CGI script. |
2237673.cif |
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Users of the data should acknowledge the original authors of the
structural data.