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Information card for entry 4029767
Preview
| Coordinates | 4029767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H20 F12 O4 |
|---|---|
| Calculated formula | C16 H20 F12 O4 |
| SMILES | FC(C1(O[C@H](CC(C(F)(F)F)(C(F)(F)F)O[C@@H](C1)OCCC)OCCC)C(F)(F)F)(F)F |
| Title of publication | Acid catalyzed cyclodimerization of 2,2-bis(trifluoromethyl)-4-alkoxy-oxetanes and -thietanes. Synthesis of 2,2,6,6-tetrakis(trifluoromethyl)-4,8-dialkoxy-1,5-dioxocanes and 3,3,7,7-tetrakis(trifluoromethyl)-9-oxa-2,6-dithia-bicyclo[3.3.1]nonane. |
| Authors of publication | Petrov, Viacheslav A.; Marshall, Will |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2010 |
| Journal volume | 6 |
| Pages of publication | 46 |
| a | 5.564 ± 0.002 Å |
| b | 9.647 ± 0.004 Å |
| c | 9.926 ± 0.004 Å |
| α | 100.015 ± 0.006° |
| β | 105.203 ± 0.006° |
| γ | 92.977 ± 0.006° |
| Cell volume | 503.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1011 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178476 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97. |
4029767.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 {}' |
4029767.cif |
| 120289 | 2014-07-14 | cif/ Adding structures of 4029766, 4029767, 4029768, 4029769 via cif-deposit CGI script. |
4029767.cif |
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Users of the data should acknowledge the original authors of the
structural data.