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Information card for entry 7212165
Preview
| Coordinates | 7212165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H17 F6 N3 O4 S2 |
|---|---|
| Calculated formula | C20 H17 F6 N3 O4 S2 |
| SMILES | [n+]1(ccc(cc1)C#N)C.C(S(=O)(=O)N=S([O-])(=O)C(F)(F)F)(F)(F)F.c1(cccc2ccccc12)C |
| Title of publication | Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids. |
| Authors of publication | Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Youngs, Tristan G. A.; Bowron, Daniel T.; Teat, Simon J. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 1842 - 1853 |
| a | 10.807 ± 0.0011 Å |
| b | 15.6746 ± 0.0016 Å |
| c | 13.6445 ± 0.0014 Å |
| α | 90° |
| β | 90.318 ± 0.002° |
| γ | 90° |
| Cell volume | 2311.3 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0906 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.2165 |
| Weighted residual factors for all reflections included in the refinement | 0.2368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7212165.cif |
| 180452 | 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 7/21/21. |
7212165.cif |
| 92672 | 2014-01-12 | cif/ Adding structures of 7212165, 7212166 via cif-deposit CGI script. |
7212165.cif |
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