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Information card for entry 4084185
Preview
| Coordinates | 4084185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H38 B2 S2 |
|---|---|
| Calculated formula | C20 H38 B2 S2 |
| SMILES | [B]12([S](C)C[B]3(C[S]2C)C2CCCC3CCC2)C2CCCC1CCC2 |
| 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 | 6.4997 ± 0.0002 Å |
| b | 12.9246 ± 0.0004 Å |
| c | 12.0586 ± 0.0004 Å |
| α | 90° |
| β | 105.5 ± 0.002° |
| γ | 90° |
| Cell volume | 976.15 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.805 |
| 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. |
4084185.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. |
4084185.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 {}' |
4084185.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. |
4084185.cif |
| 122152 | 2014-08-18 | cif/ Adding structures of 4084185, 4084186, 4084187, 4084188, 4084189, 4084190, 4084191 via cif-deposit CGI script. |
4084185.cif |
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