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Information card for entry 4084190
Preview
| Coordinates | 4084190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (dimethylsulfoniomethyl)-acetonitrile-10-borabicyclo(3.3.1)nonane trifluoromethylsulfonate |
|---|---|
| Formula | C14 H25 B F3 N O3 S2 |
| Calculated formula | C14 H25 B F3 N O3 S2 |
| SMILES | C12CCCC(CCC1)[B]2(C[S+](C)C)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | A Novel Boron Heterocycle Comprised of an Inner Boronium/Borate Adduct |
| Authors of publication | Seidel, Günter; Fürstner, Alois |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 16 |
| Pages of publication | 4336 |
| a | 7.946 ± 0.0002 Å |
| b | 18.1784 ± 0.0004 Å |
| c | 12.8844 ± 0.0003 Å |
| α | 90° |
| β | 103.281 ± 0.001° |
| γ | 90° |
| Cell volume | 1811.32 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4084190.cif |
| 178730 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/41. |
4084190.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 {}' |
4084190.cif |
| 123097 | 2014-09-06 | cif/ Updating files of 4084185, 4084186, 4084187, 4084188, 4084189, 4084190, 4084191 Original log message: Adding full bibliography for 4084185--4084191.cif. |
4084190.cif |
| 122152 | 2014-08-18 | cif/ Adding structures of 4084185, 4084186, 4084187, 4084188, 4084189, 4084190, 4084191 via cif-deposit CGI script. |
4084190.cif |
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Users of the data should acknowledge the original authors of the
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