Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1565984
Preview
| Coordinates | 1565984.cif |
|---|---|
| Structure factors | 1565984.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Sulfonylbis(bromomethylene)]dibenzene |
|---|---|
| Formula | C14 H12 Br2 O2 S |
| Calculated formula | C14 H12 Br2 O2 S |
| SMILES | Br[C@@H](S(=O)(=O)[C@@H](Br)c1ccccc1)c1ccccc1 |
| Title of publication | [Sulfonylbis(bromomethylene)]dibenzene |
| Authors of publication | Corfield, Peter W. R. |
| Journal of publication | IUCrData |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | x211351 |
| a | 16.53 ± 0.1 Å |
| b | 12.81 ± 0.05 Å |
| c | 13.46 ± 0.07 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2850 ± 3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0632 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272058 (current) | 2022-01-15 | cif/ hkl/ Adding structures of 1565984 via cif-deposit CGI script. |
1565984.cif 1565984.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.