Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1563314
Preview
| Coordinates | 1563314.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 F2 |
|---|---|
| Calculated formula | C14 H12 F2 |
| SMILES | c1(ccccc1)C(Cc1ccccc1)(F)F |
| Title of publication | Flow electrochemistry: a safe tool for fluorine chemistry |
| Authors of publication | Winterson, Bethan; Rennigholtz, Tim; Wirth, Thomas |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 8.495 ± 0.0007 Å |
| b | 5.4887 ± 0.0004 Å |
| c | 24.023 ± 0.002 Å |
| α | 90° |
| β | 98.001 ± 0.009° |
| γ | 90° |
| Cell volume | 1109.21 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0871 |
| Residual factor for significantly intense reflections | 0.0772 |
| Weighted residual factors for significantly intense reflections | 0.2231 |
| Weighted residual factors for all reflections included in the refinement | 0.2388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266371 (current) | 2021-06-11 | cif/ Adding structures of 1563314, 1563315, 1563316 via cif-deposit CGI script. |
1563314.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.