Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1568779
Preview
Coordinates | 1568779.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H15 F3 N2 O4 S |
---|---|
Calculated formula | C14 H15 F3 N2 O4 S |
Title of publication | A (TD-)DFT study on photo-NHC catalysis: photoenolization/Diels-Alder reaction of acid fluorides catalyzed by <i>N</i>-heterocyclic carbenes. |
Authors of publication | Mavroskoufis, Andreas; Lohani, Manish; Weber, Manuela; Hopkinson, Matthew N.; Götze, Jan P |
Journal of publication | Chemical science |
Year of publication | 2023 |
Journal volume | 14 |
Journal issue | 15 |
Pages of publication | 4027 - 4037 |
a | 25.7587 ± 0.0004 Å |
b | 7.7074 ± 0.0001 Å |
c | 16.144 ± 0.0003 Å |
α | 90° |
β | 92.5083 ± 0.0006° |
γ | 90° |
Cell volume | 3202.04 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.039 |
Residual factor for significantly intense reflections | 0.0357 |
Weighted residual factors for significantly intense reflections | 0.089 |
Weighted residual factors for all reflections included in the refinement | 0.0912 |
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 | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1568779.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.