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Information card for entry 7202845
Preview
| Coordinates | 7202845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-methyl-3-(tetrahydrofuran-3-ylmethyl)-1H-imidazol-3-ium trifluoromethanesulfonate / tetrabuthylammonium trifluoromethanesulfonate |
|---|---|
| Formula | C27 H51 F6 N3 O7 S2 |
| Calculated formula | C27 H51 F6 N3 O7 S2 |
| SMILES | n1(c[n+](cc1)CC1COCC1)C.[N+](CCCC)(CCCC)(CCCC)CCCC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Halide-free highly-pure imidazolium triflate ionic liquids: Preparation and use in palladium-catalysed allylic alkylation |
| Authors of publication | Leclercq, Loïc; Suisse, Isabelle; Nowogrocki, Guy; Agbossou-Niedercorn, Francine |
| Journal of publication | Green Chemistry |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 1097 |
| a | 9.5883 ± 0.0013 Å |
| b | 9.7729 ± 0.0013 Å |
| c | 19.198 ± 0.003 Å |
| α | 85.627 ± 0.002° |
| β | 88.693 ± 0.002° |
| γ | 88.563 ± 0.002° |
| Cell volume | 1792.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0786 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.157 |
| Weighted residual factors for all reflections included in the refinement | 0.1722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180359 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/28. |
7202845.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202845.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202845.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202845.cif |
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