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Information card for entry 4501160
Preview
| Coordinates | 4501160.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(4-(4-(tert-butyl)phenyl)-5-iodo-3-methyl-1- n-octyl-1H-1,2,3-triazol-3-ium) iodide triiodide |
|---|---|
| Formula | C42 H66 I6 N6 |
| Calculated formula | C42 H66 I6 N6 |
| Title of publication | Crystallographic Implications for the Design of Halogen Bonding Anion Receptors |
| Authors of publication | Kilah, Nathan L.; Wise, Matthew D.; Beer, Paul D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 10 |
| Pages of publication | 4565 |
| a | 12.8238 ± 0.0002 Å |
| b | 14.1646 ± 0.0002 Å |
| c | 17.0277 ± 0.0003 Å |
| α | 90.7462 ± 0.0006° |
| β | 108.134 ± 0.0007° |
| γ | 114.279 ± 0.0008° |
| Cell volume | 2643.64 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for all reflections | 0.0902 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9881 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4501160.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 {}' |
4501160.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501160.cif |
| 34784 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501159, 4501160, 4501161 via cif-deposit CGI script. |
4501160.cif |
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Users of the data should acknowledge the original authors of the
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