Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4039000
Preview
| Coordinates | 4039000.cif |
|---|---|
| Structure factors | 4039000.hkl |
| Original paper (by DOI) | HTML |
| Formula | C25 H12 O4 |
|---|---|
| Calculated formula | C25 H12 O4 |
| 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 | 12.955 ± 0.0012 Å |
| b | 9.0569 ± 0.0009 Å |
| c | 30.47 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3575.1 ± 0.6 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0478 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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 |
|---|---|---|---|
| 276094 (current) | 2022-06-18 | cif/ hkl/ Adding structures of 4039000 via cif-deposit CGI script. |
4039000.cif 4039000.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.