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Information card for entry 4121308
Preview
| Coordinates | 4121308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H21 Co F10 N O3 P S |
|---|---|
| Calculated formula | C25 H21 Co F10 N O3 P S |
| SMILES | [Co]1234([P](C)(c5ccccc5)c5ccccc5)([N]#CC)([cH]5[cH]4[cH]3[cH]2[cH]15)C(F)(F)C(=C(F)\C(F)(F)F)\F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Cobalt Fluorocarbenes: Cycloaddition Reactions with Tetrafluoroethylene and Reactivity of the Perfluorometallacyclic Products |
| Authors of publication | Daniel J. Harrison; Graham M. Lee; Matthew C. Leclerc; Ilia Korobkov; R. Tom Baker |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 18296 - 18299 |
| a | 29.308 ± 0.002 Å |
| b | 10.9928 ± 0.0008 Å |
| c | 19.2936 ± 0.0013 Å |
| α | 90° |
| β | 112.929 ± 0.002° |
| γ | 90° |
| Cell volume | 5724.8 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0868 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179015 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13. |
4121308.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 {}' |
4121308.cif |
| 107505 | 2014-03-19 | cif/ Adding structures of 4121308 via cif-deposit CGI script. |
4121308.cif |
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Users of the data should acknowledge the original authors of the
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