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Information card for entry 7218072
Preview
| Coordinates | 7218072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | tetrabutylphosphonium hexafluorophosphate |
|---|---|
| Formula | C16 H36 F6 P2 |
| Calculated formula | C16 H36 F6 P2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[P+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium). |
| Authors of publication | Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 43 |
| Pages of publication | 23616 - 23626 |
| a | 9.7465 ± 0.0002 Å |
| b | 14.0652 ± 0.0004 Å |
| c | 15.5029 ± 0.0004 Å |
| α | 90° |
| β | 93.217 ± 0.001° |
| γ | 90° |
| Cell volume | 2121.89 ± 0.09 Å3 |
| Cell temperature | 113 K |
| Ambient diffraction temperature | 113 K |
| Number of distinct elements | 4 |
| 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 | 0.0435 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218072.cif |
| 180511 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/80. |
7218072.cif |
| 126560 | 2014-11-06 | cif/ Updating files of 7218072, 7218073, 7218074, 7218075 Original log message: Adding full bibliography for 7218072--7218075.cif. |
7218072.cif |
| 123665 | 2014-09-10 | cif/ Adding structures of 7218072, 7218073, 7218074, 7218075 via cif-deposit CGI script. |
7218072.cif |
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