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Information card for entry 7227985
Preview
| Coordinates | 7227985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H10 F13 I N2 S |
|---|---|
| Calculated formula | C12 H10 F13 I N2 S |
| SMILES | [I-].S(c1n(cc[nH+]1)C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
| Title of publication | Phase-out-compliant fluorosurfactants: Unique methimazolium derivatives including room temperature ionic liquids |
| Authors of publication | Hummel, Michael; Markiewicz, Marta; Stolte, Stefan; Noisternig, Michael Franz; Braun, Doris Elfriede; Gelbrich, Thomas; Griesser, Ulrich J.; Partl, Gabriel Julian; Naier, Benjamin Florian; Wurst, Klaus; Krüger, Biljana; Kopacka, Holger; Laus, Gerhard; Huppertz, Hubert; Schottenberger, Herwig |
| Journal of publication | Green Chem. |
| Year of publication | 2017 |
| a | 6.4269 ± 0.0003 Å |
| b | 8.9443 ± 0.0005 Å |
| c | 16.3677 ± 0.0009 Å |
| α | 85.57 ± 0.005° |
| β | 81.795 ± 0.004° |
| γ | 86.766 ± 0.005° |
| Cell volume | 927.49 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0359 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0522 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227985.cif |
| 194734 | 2017-04-04 | cif/ Adding structures of 7227985, 7227986, 7227987, 7227988, 7227989, 7227990 via cif-deposit CGI script. |
7227985.cif |
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Users of the data should acknowledge the original authors of the
structural data.