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Information card for entry 4508702
Preview
| Coordinates | 4508702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,2'-(1,4-phenylene)bis[4,5-diphenyl-1H-imidazole] (9CI) Acetic acid clathrate |
|---|---|
| Formula | C44 H42 N4 O8 |
| Calculated formula | C44 H42 N4 O8 |
| SMILES | OC(=O)C.OC(=O)C.O=C([O-])C.OC(=O)C.[nH]1c(c2ccccc2)c([nH+]c1c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Structures and Chromogenic Properties of Bisimidazole Derivatives |
| Authors of publication | Fridman, N.; Speiser, S.; Kaftory, M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 1653 |
| a | 10.121 ± 0.002 Å |
| b | 14.163 ± 0.003 Å |
| c | 15.828 ± 0.003 Å |
| α | 66.47 ± 0.01° |
| β | 82.71 ± 0.02° |
| γ | 69.57 ± 0.01° |
| Cell volume | 1949.1 ± 0.7 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1267 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.904 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508702.cif |
| 179623 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87. |
4508702.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4508702.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 {}' |
4508702.cif |
| 96870 | 2014-01-29 | cif/ Adding structures of 4508702 via cif-deposit CGI script. |
4508702.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.