Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4126240
Preview
| Coordinates | 4126240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5-CF2H |
|---|---|
| Formula | C14 H12 F2 O |
| Calculated formula | C14 H12 F2 O |
| SMILES | FC(F)c1ccc(OCc2ccccc2)cc1 |
| Title of publication | CF2H, a Hydrogen Bond Donor. |
| Authors of publication | Sessler, Chanan D.; Rahm, Martin; Becker, Sabine; Goldberg, Jacob M.; Wang, Fang; Lippard, Stephen J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 14.4147 ± 0.0011 Å |
| b | 10.679 ± 0.0008 Å |
| c | 7.5441 ± 0.0006 Å |
| α | 90° |
| β | 103.714 ± 0.001° |
| γ | 90° |
| Cell volume | 1128.19 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198170 (current) | 2017-06-28 | cif/ Adding structures of 4126237, 4126238, 4126239, 4126240 via cif-deposit CGI script. |
4126240.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.