Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030069
Preview
Coordinates | 4030069.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H14 F3 N O |
---|---|
Calculated formula | C13 H14 F3 N O |
SMILES | O1CCN(c2c(cccc2)/C=C\C(F)(F)F)CC1 |
Title of publication | Chemo-, Regio-, and Stereoselective Trifluoromethylation of Styrenes via Visible Light-Driven Single-Electron Transfer (SET) and Triplet-Triplet Energy Transfer (TTET) Processes. |
Authors of publication | Lin, Qing-Yu; Xu, Xiu-Hua; Qing, Feng-Ling |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 21 |
Pages of publication | 10434 |
a | 8.2599 ± 0.0017 Å |
b | 15.387 ± 0.003 Å |
c | 9.958 ± 0.002 Å |
α | 90° |
β | 102.35 ± 0.03° |
γ | 90° |
Cell volume | 1236.3 ± 0.5 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.057 |
Residual factor for significantly intense reflections | 0.055 |
Weighted residual factors for significantly intense reflections | 0.1642 |
Weighted residual factors for all reflections included in the refinement | 0.1671 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4030069.html
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.