Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1561396
Preview
| Coordinates | 1561396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H20 Cl N O3 S |
|---|---|
| Calculated formula | C17 H20 Cl N O3 S |
| Title of publication | Divergent Reactivity of Sulfinates with Pyridinium Salts Based on One- versus Two-Electron Pathways |
| Authors of publication | Kim, Myojeong; You, Euna; Park, Seongjin; Hong, Sungwoo |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 6.8411 ± 0.0002 Å |
| b | 15.3599 ± 0.0004 Å |
| c | 17.0637 ± 0.0005 Å |
| α | 90° |
| β | 100.751 ± 0.0011° |
| γ | 90° |
| Cell volume | 1761.56 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263504 (current) | 2021-04-01 | cif/ Adding structures of 1561396, 1561397 via cif-deposit CGI script. |
1561396.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.