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Information card for entry 7209622
Preview
| Coordinates | 7209622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H20 Br F2 I P |
|---|---|
| Calculated formula | C23 H20 Br F2 I P |
| Title of publication | Correlation between 13C chemical shifts and the halogen bonding environment in a series of solid para-diiodotetrafluorobenzene complexes |
| Authors of publication | Viger-Gravel, Jasmine; Leclerc, Sophie; Korobkov, Ilia; Bryce, David L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 16 |
| Pages of publication | 3168 |
| a | 10.8351 ± 0.0003 Å |
| b | 11.8074 ± 0.0003 Å |
| c | 17.0179 ± 0.0004 Å |
| α | 90° |
| β | 92.343 ± 0.001° |
| γ | 90° |
| Cell volume | 2175.35 ± 0.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.019 |
| Residual factor for significantly intense reflections | 0.0167 |
| Weighted residual factors for significantly intense reflections | 0.0452 |
| Weighted residual factors for all reflections included in the refinement | 0.0464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209622.cif |
| 180427 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/96. |
7209622.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 {}' |
7209622.cif |
| 86057 | 2013-05-09 | cif/ Adding structures of 7209619, 7209620, 7209621, 7209622 via cif-deposit CGI script. |
7209622.cif |
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Users of the data should acknowledge the original authors of the
structural data.