Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553945
Preview
| Coordinates | 1553945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H9 Br Cl F4 N S |
|---|---|
| Calculated formula | C13 H9 Br Cl F4 N S |
| SMILES | Brc1ccc(S(F)(F)(F)(F)/C=C(/Cl)c2ccccc2)nc1 |
| Title of publication | Synthesis of pyridine trans-tetrafluoro-λ6-sulfane derivatives via radical addition |
| Authors of publication | Das, Prajwalita; Takada, Masahiro; Tokunaga, Etsuko; Saito, Norimichi; Shibata, Norio |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 5 |
| Pages of publication | 719 |
| a | 6.18585 ± 0.00012 Å |
| b | 19.014 ± 0.0005 Å |
| c | 13.0299 ± 0.0003 Å |
| α | 90° |
| β | 104.086 ± 0.0007° |
| γ | 90° |
| Cell volume | 1486.46 ± 0.06 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for all reflections included in the refinement | 0.0607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1553945.cif |
| 236191 | 2019-11-24 | cif/ Adding structures of 1553945 via cif-deposit CGI script. |
1553945.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.