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Information card for entry 4039013
Preview
| Coordinates | 4039013.cif |
|---|---|
| Structure factors | 4039013.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione 3,3',5,5'-tetramethyl[1,1'-biphenyl]-4,4'-diol |
|---|---|
| Formula | C22 H18 Cl4 O4 |
| Calculated formula | C22 H18 Cl4 O4 |
| Title of publication | Diphenoquinhydrones and Related Hydrogen-Bonded Charge-Transfer Complexes |
| Authors of publication | Néron, Sébastien; Morency, Mathieu; Malveau, Cédric; Maris, Thierry; Iftimie, Radu; Wuest, James D. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2022 |
| Journal volume | 87 |
| Pages of publication | 15796 - 15805 |
| a | 19.7264 ± 0.0005 Å |
| b | 6.2955 ± 0.0002 Å |
| c | 8.8067 ± 0.0002 Å |
| α | 90° |
| β | 110.054 ± 0.001° |
| γ | 90° |
| Cell volume | 1027.37 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.027 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280034 (current) | 2022-12-24 | cif/ hkl/ Adding structures of 4039013 via cif-deposit CGI script. |
4039013.cif 4039013.hkl |
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Users of the data should acknowledge the original authors of the
structural data.