Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554849
Preview
| Coordinates | 1554849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 9b |
|---|---|
| Formula | C21 H32 F6 N4 O2 P |
| Calculated formula | C21 H32 F6 N4 O2 P |
| Title of publication | Stable dicationic dioxoliums and fate of their dioxolyl radicals |
| Authors of publication | Devillard, Marc; Regnier, Vianney; Pecaut, Jacques; Martin, David |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 18 |
| Pages of publication | 3184 |
| a | 12.3903 ± 0.001 Å |
| b | 16.1931 ± 0.001 Å |
| c | 13.6174 ± 0.0011 Å |
| α | 90° |
| β | 113.783 ± 0.01° |
| γ | 90° |
| Cell volume | 2500.1 ± 0.4 Å3 |
| Cell temperature | 149.95 ± 0.1 K |
| Ambient diffraction temperature | 149.95 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0871 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554849.cif |
| 238151 | 2019-11-24 | cif/ Adding structures of 1554843, 1554844, 1554845, 1554846, 1554847, 1554848, 1554849, 1554850, 1554851, 1554852, 1554853, 1554854 via cif-deposit CGI script. |
1554849.cif |
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.