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Information card for entry 7112616
Preview
| Coordinates | 7112616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 F6 N5 O6 S3 |
|---|---|
| Calculated formula | C14 H11 F6 N5 O6 S3 |
| SMILES | s1nc(/N=C(\N)c2[nH+]cccc2)c2[n+]1cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Non-innocent pyridyl nitrogens: unprecedented interconversion of N-bridgehead-thiadiazolium salts and thiatriazine in the generation of thiatriazinyl |
| Authors of publication | Alicea A. Leitch; Ilia Korobkov; Abdeljalil Assoud; Jaclyn L. Brusso |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 4934 |
| a | 9.1987 ± 0.0003 Å |
| b | 9.8364 ± 0.0003 Å |
| c | 11.7652 ± 0.0004 Å |
| α | 94.5844 ± 0.0016° |
| β | 102.657 ± 0.0017° |
| γ | 92.0173 ± 0.0017° |
| Cell volume | 1033.82 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0652 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112616.cif |
| 180240 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26. |
7112616.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 {}' |
7112616.cif |
| 111484 | 2014-04-23 | cif/ Adding structures of 7112614, 7112615, 7112616 via cif-deposit CGI script. |
7112616.cif |
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Users of the data should acknowledge the original authors of the
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