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Information card for entry 7211204
Preview
| Coordinates | 7211204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 Br2 D6 O |
|---|---|
| Calculated formula | C3 Br2 D6 O |
| SMILES | C(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].BrBr |
| Title of publication | The competition between halogen bonds (Br⋯O) and C–H⋯O hydrogen bonds: the structure of the acetone–bromine complex revisited |
| Authors of publication | Jones, R. H.; Knight, K. S.; Marshall, W. G.; Coles, S. J.; Horton, P. N.; Pitak, M. B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 42 |
| Pages of publication | 8572 |
| a | 7.58233 ± 0.00011 Å |
| b | 7.37528 ± 0.00009 Å |
| c | 12.04151 ± 0.00016 Å |
| α | 90° |
| β | 102.263 ± 0.0006° |
| γ | 90° |
| Cell volume | 658.019 ± 0.015 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| RFsqd | 0.17965 |
| Goodness-of-fit parameter for all reflections | 3.53 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7211204.cif |
| 180443 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/12. |
7211204.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 {}' |
7211204.cif |
| 90228 | 2013-11-17 | cif/ Adding structures of 7211202, 7211203, 7211204 via cif-deposit CGI script. |
7211204.cif |
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Users of the data should acknowledge the original authors of the
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