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Information card for entry 1516415
Preview
| Coordinates | 1516415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H14 F6 N2 O5 S2 |
|---|---|
| Calculated formula | C7 H14 F6 N2 O5 S2 |
| SMILES | N(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.[N+](C)(C)(C)CCO |
| Title of publication | Temperature-driven mixing-demixing behavior of binary mixtures of the ionic liquid choline bis(trifluoromethylsulfonyl)imide and water. |
| Authors of publication | Nockemann, Peter; Binnemans, Koen; Thijs, Ben; Parac-Vogt, Tatjana N; Merz, Klaus; Mudring, Anja-Verena; Menon, Preethy Chirukandath; Rajesh, Ravindran Nair; Cordoyiannis, George; Thoen, Jan; Leys, Jan; Glorieux, Christ |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 5 |
| Pages of publication | 1429 - 1437 |
| a | 9.657 ± 0.005 Å |
| b | 11.141 ± 0.009 Å |
| c | 14.651 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1576 ± 2 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1943 |
| Residual factor for significantly intense reflections | 0.0906 |
| Weighted residual factors for significantly intense reflections | 0.2137 |
| Weighted residual factors for all reflections included in the refinement | 0.2869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516415.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1516415.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1516415.cif |
| 114847 | 2014-05-29 | cif/ Adding structures of 1516415 via cif-deposit CGI script. |
1516415.cif |
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Users of the data should acknowledge the original authors of the
structural data.