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Information card for entry 7216658
Preview
| Coordinates | 7216658.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 F4 I2 N6 |
|---|---|
| Calculated formula | C18 H14 F4 I2 N6 |
| Title of publication | The structural landscape of heteroaryl-2-imidazoles: competing halogen- and hydrogen-bond interactions |
| Authors of publication | Aakeröy, Christer B.; Wijethunga, Tharanga K.; Haj, Mohammad Abul; Desper, John; Moore, Curtis |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 31 |
| Pages of publication | 7218 |
| a | 12.3214 ± 0.0007 Å |
| b | 8.9036 ± 0.0005 Å |
| c | 9.8742 ± 0.0006 Å |
| α | 90° |
| β | 100.493 ± 0.001° |
| γ | 90° |
| Cell volume | 1065.13 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0224 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7216658.cif |
| 180497 | 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 7/21/66. |
7216658.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 {}' |
7216658.cif |
| 121593 | 2014-08-08 | cif/ Updating files of 7216657, 7216658, 7216659, 7216660, 7216661, 7216662, 7216663, 7216664, 7216665, 7216666, 7216667, 7216668, 7216669, 7216670, 7216671 Original log message: Adding full bibliography for 7216657--7216671.cif. |
7216658.cif |
| 117767 | 2014-06-17 | cif/ Adding structures of 7216657, 7216658, 7216659, 7216660, 7216661, 7216662, 7216663, 7216664, 7216665, 7216666, 7216667, 7216668, 7216669, 7216670, 7216671 via cif-deposit CGI script. |
7216658.cif |
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Users of the data should acknowledge the original authors of the
structural data.