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Information card for entry 4508689
Preview
| Coordinates | 4508689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Phenol, 2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-4-nitro |
|---|---|
| Formula | C23 H19 N3 O5 |
| Calculated formula | C23 H19 N3 O5 |
| SMILES | O(c1ccc(cc1)c1nc([nH]c1c1ccc(OC)cc1)c1cc(N(=O)=O)ccc1O)C |
| Title of publication | Chromotropic Behavior of Lophine Nitro-Derivatives |
| Authors of publication | Fridman, Natalya; Speiser, Shammai; Kaftory, Menahem |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 2281 |
| a | 4.535 ± 0.002 Å |
| b | 17.557 ± 0.003 Å |
| c | 24.498 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1950.6 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1207 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0539 |
| Weighted residual factors for all reflections included in the refinement | 0.0619 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.634 |
| 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. |
4508689.cif |
| 179622 | 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 4/50/86. |
4508689.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. |
4508689.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 {}' |
4508689.cif |
| 96857 | 2014-01-29 | cif/ Adding structures of 4508689 via cif-deposit CGI script. |
4508689.cif |
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Users of the data should acknowledge the original authors of the
structural data.