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Information card for entry 4039001
Preview
| Coordinates | 4039001.cif |
|---|---|
| Structure factors | 4039001.hkl |
| Original paper (by DOI) | HTML |
| Formula | C16 H16 O6 |
|---|---|
| Calculated formula | C16 H16 O6 |
| Title of publication | Diphenoquinone Redux |
| Authors of publication | Néron, Sébastien; Morency, Mathieu; Chen, Liguo; Maris, Thierry; Rocherfort, Dominic; Iftimie, Radu; Wuest, James D. |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2022 |
| Journal volume | 87 |
| Pages of publication | 7673 - 7695 |
| a | 3.8692 ± 0.0002 Å |
| b | 13.0002 ± 0.0005 Å |
| c | 13.4342 ± 0.0006 Å |
| α | 90° |
| β | 92.021 ± 0.002° |
| γ | 90° |
| Cell volume | 675.32 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| 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 |
|---|---|---|---|
| 276095 (current) | 2022-06-18 | cif/ hkl/ Adding structures of 4039001 via cif-deposit CGI script. |
4039001.cif 4039001.hkl |
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Users of the data should acknowledge the original authors of the
structural data.