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Information card for entry 7219027
Preview
| Coordinates | 7219027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H24 F3 K O9 S |
|---|---|
| Calculated formula | C13 H24 F3 K O9 S |
| SMILES | [K]12345[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties. |
| Authors of publication | Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 2838 - 2849 |
| a | 8.6188 ± 0.0006 Å |
| b | 16.5613 ± 0.001 Å |
| c | 14.2025 ± 0.0011 Å |
| α | 90° |
| β | 95.439 ± 0.004° |
| γ | 90° |
| Cell volume | 2018.1 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.2249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71075 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. |
7219027.cif |
| 180521 | 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 7/21/90. |
7219027.cif |
| 131132 | 2015-02-04 | cif/ Updating files of 7219026, 7219027, 7219028, 7219029 Original log message: Adding full bibliography for 7219026--7219029.cif. |
7219027.cif |
| 128173 | 2014-12-06 | cif/ Adding structures of 7219026, 7219027, 7219028, 7219029 via cif-deposit CGI script. |
7219027.cif |
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Users of the data should acknowledge the original authors of the
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