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Information card for entry 4114246
Preview
| Coordinates | 4114246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H24 F9 K O8 S |
|---|---|
| Calculated formula | C15 H24 F9 K O8 S |
| SMILES | S(=O)(C(F)(F)F)(C(F)(F)F)(C(F)(F)F)O[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6 |
| Title of publication | Noncyclic [10-S-5] Sulfuranide Dioxide Salts with Three S-C Bonds: A New Class of Stable Hypervalent Compounds |
| Authors of publication | Dmitri V. Sevenard; Alexander A. Kolomeitsev; Berthold Hoge; Enno Lork; Gerd-Volker Röschenthaler |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 12366 - 12367 |
| a | 9.1268 ± 0.0011 Å |
| b | 15.632 ± 0.003 Å |
| c | 9.5243 ± 0.0009 Å |
| α | 90° |
| β | 118.474 ± 0.007° |
| γ | 90° |
| Cell volume | 1194.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| 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 |
|---|---|---|---|
| 178913 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42. |
4114246.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 {}' |
4114246.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114246.cif |
| 67532 | 2012-09-28 | cif/ Adding structures of 4114246 via cif-deposit CGI script. |
4114246.cif |
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Users of the data should acknowledge the original authors of the
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