Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7714233
Preview
| Coordinates | 7714233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H18 F6 N2 S |
|---|---|
| Calculated formula | C19 H18 F6 N2 S |
| Title of publication | Interplay between anti-anti and syn-anti conformation of thiourea modulating ON-OFF catalysis |
| Authors of publication | Benny, Renitta; De, Soumen |
| Journal of publication | Dalton Transactions |
| Year of publication | 2023 |
| a | 8.3638 ± 0.0013 Å |
| b | 28.079 ± 0.004 Å |
| c | 8.3943 ± 0.0013 Å |
| α | 90° |
| β | 103.956 ± 0.005° |
| γ | 90° |
| Cell volume | 1913.2 ± 0.5 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287008 (current) | 2023-10-18 | cif/ Adding structures of 7714232, 7714233, 7714234 via cif-deposit CGI script. |
7714233.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.