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Information card for entry 7053743
Preview
| Coordinates | 7053743.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-Ethyl-3-cyanopyridinium bis{(trifluoromethyl)sulfonyl}amide |
|---|---|
| Formula | C10 H9 F6 N3 O4 S2 |
| Calculated formula | C10 H9 F6 N3 O4 S2 |
| SMILES | N#Cc1c[n+](ccc1)CC.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F |
| Title of publication | Ionic liquid characteristics of 1-alkyl-n-cyanopyridinium and 1-alkyl-n-(trifluoromethyl)pyridinium salts |
| Authors of publication | Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Reichert, W. Matthew; Seddon, Kenneth R.; Teat, Simon J. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 11 |
| Pages of publication | 1953 |
| a | 8.226 ± 0.008 Å |
| b | 15.886 ± 0.015 Å |
| c | 12.553 ± 0.012 Å |
| α | 90° |
| β | 91.871 ± 0.018° |
| γ | 90° |
| Cell volume | 1640 ± 3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1343 |
| Residual factor for significantly intense reflections | 0.0909 |
| Weighted residual factors for significantly intense reflections | 0.2428 |
| Weighted residual factors for all reflections included in the refinement | 0.2954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
7053743.cif |
| 180091 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/37. |
7053743.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7053743.cif |
| 96601 | 2014-01-29 | cif/ Adding structures of 7053738, 7053739, 7053740, 7053741, 7053742, 7053743, 7053744 via cif-deposit CGI script. |
7053743.cif |
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Users of the data should acknowledge the original authors of the
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