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Information card for entry 7154068
Preview
| Coordinates | 7154068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 O8 S2 |
|---|---|
| Calculated formula | C22 H20 O8 S2 |
| SMILES | C1(=O)C(=C(C(=O)C(=C1c1c2OCCOc2cs1)OCC)c1c2c(cs1)OCCO2)OCC |
| Title of publication | Thiophene-benzoquinones: synthesis, crystal structures and preliminary coordination chemistry of derived anilate ligands. |
| Authors of publication | Atzori, Matteo; Pop, Flavia; Cauchy, Thomas; Mercuri, Maria Laura; Avarvari, Narcis |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 43 |
| Pages of publication | 8752 - 8763 |
| a | 20.4414 ± 0.0019 Å |
| b | 6.6136 ± 0.0009 Å |
| c | 17.1675 ± 0.0011 Å |
| α | 90° |
| β | 111.534 ± 0.006° |
| γ | 90° |
| Cell volume | 2158.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
7154068.cif |
| 180326 | 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 7/15/40. |
7154068.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 {}' |
7154068.cif |
| 126544 | 2014-11-06 | cif/ Updating files of 7154065, 7154066, 7154067, 7154068, 7154069, 7154070 Original log message: Adding full bibliography for 7154065--7154070.cif. |
7154068.cif |
| 123563 | 2014-09-09 | cif/ Adding structures of 7154065, 7154066, 7154067, 7154068, 7154069, 7154070 via cif-deposit CGI script. |
7154068.cif |
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Users of the data should acknowledge the original authors of the
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