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Information card for entry 4039011
Preview
| Coordinates | 4039011.cif |
|---|---|
| Structure factors | 4039011.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3,3',5,5'-tetramethyl[1,1'-bi(cyclohexa-2,5-dien-1-ylidene)]- 4,4'-dione 3,3',5,5'-tetrachloro[1,1'-biphenyl]-4,4'-diol |
|---|---|
| Formula | C28 H22 Cl4 O4 |
| Calculated formula | C28 H22 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 | 7.7126 ± 0.0006 Å |
| b | 8.7927 ± 0.0007 Å |
| c | 10.319 ± 0.0008 Å |
| α | 97.989 ± 0.004° |
| β | 102.763 ± 0.005° |
| γ | 115.573 ± 0.005° |
| Cell volume | 593.39 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.1087 |
| Residual factor for significantly intense reflections | 0.096 |
| Weighted residual factors for significantly intense reflections | 0.2257 |
| Weighted residual factors for all reflections included in the refinement | 0.2428 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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 |
|---|---|---|---|
| 280032 (current) | 2022-12-24 | cif/ hkl/ Adding structures of 4039011 via cif-deposit CGI script. |
4039011.cif 4039011.hkl |
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Users of the data should acknowledge the original authors of the
structural data.