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Information card for entry 7153528
Preview
| Coordinates | 7153528.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(4-tert-butylphenyl)-5-{4-(3-thienylethynyl)phenyl}- 1,3,4-oxadiazole |
|---|---|
| Formula | C24 H20 N2 O S |
| Calculated formula | C24 H20 N2 O S |
| SMILES | s1cc(C#Cc2ccc(c3oc(nn3)c3ccc(cc3)C(C)(C)C)cc2)cc1 |
| Title of publication | Ethynyl ?-extended 2,5-diphenyl-1,3,4-oxadiazoles and 2-phenyl 5-(2-thienyl)-1,3,4-oxadiazoles: synthesis, X-ray crystal structures and optical properties |
| Authors of publication | Hughes, Gregory; Kreher, David; Wang, Changsheng; Batsanov, Andrei S.; Bryce, Martin R. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2004 |
| Journal volume | 2 |
| Journal issue | 22 |
| Pages of publication | 3363 - 3367 |
| a | 6.1665 ± 0.0005 Å |
| b | 6.9748 ± 0.0005 Å |
| c | 22.943 ± 0.003 Å |
| α | 83.55 ± 0.01° |
| β | 84.09 ± 0.01° |
| γ | 83.67 ± 0.01° |
| Cell volume | 970.45 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153528.cif |
| 180321 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/35. |
7153528.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 {}' |
7153528.cif |
| 96467 | 2014-01-29 | cif/ Adding structures of 7153527, 7153528, 7153529, 7153530 via cif-deposit CGI script. |
7153528.cif |
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Users of the data should acknowledge the original authors of the
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