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Information card for entry 4039010
Preview
| Coordinates | 4039010.cif |
|---|---|
| Structure factors | 4039010.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'-tetramethyl[1,1'-biphenyl]-4,4'-diol |
|---|---|
| Formula | C16 H17 O2 |
| Calculated formula | C16 H17 O2 |
| 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 | 3.9361 ± 0.0005 Å |
| b | 8.1328 ± 0.0012 Å |
| c | 10.09 ± 0.0015 Å |
| α | 103.215 ± 0.006° |
| β | 98.917 ± 0.006° |
| γ | 94.489 ± 0.006° |
| Cell volume | 308.46 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280031 (current) | 2022-12-24 | cif/ hkl/ Adding structures of 4039010 via cif-deposit CGI script. |
4039010.cif 4039010.hkl |
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Users of the data should acknowledge the original authors of the
structural data.