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Information card for entry 7055692
Preview
| Coordinates | 7055692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [minSstearyl][NTf2] |
|---|---|
| Chemical name | 2-(hexadecylthio)-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide |
| Formula | C22 H39 F6 N3 O4 S3 |
| Calculated formula | C22 H39 F6 N3 O4 S3 |
| SMILES | S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.S(c1n(cc[nH+]1)C)CCCCCCCCCCCCCCCC |
| Title of publication | Biomimetic design of protic lipidic ionic liquids with enhanced fluidity |
| Authors of publication | O'Brien, Richard A.; Zayas, Manuel Sanchez; Nestor, Stephen T.; Gaitor, Jamie C.; Paul, Lauran M.; Edhegard, Forrest A.; Minkowicz, Samuel; Sykora, Richard E.; Sheng, Yinghong; Michael, Scott F.; Isern, Sharon; Mirjafari, Arsalan |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 9 |
| Pages of publication | 7795 |
| a | 8.567 ± 0.0004 Å |
| b | 14.0926 ± 0.0007 Å |
| c | 25.1175 ± 0.0009 Å |
| α | 88.524 ± 0.003° |
| β | 81.396 ± 0.003° |
| γ | 87.366 ± 0.004° |
| Cell volume | 2994.6 ± 0.2 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0979 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055692.cif |
| 186453 | 2016-09-10 | cif/ Updating files of 7055692 Original log message: Adding full bibliography for 7055692.cif. |
7055692.cif |
| 184549 | 2016-07-20 | cif/ Adding structures of 7055692 via cif-deposit CGI script. |
7055692.cif |
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Users of the data should acknowledge the original authors of the
structural data.