Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4087122
Preview
| Coordinates | 4087122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H32 F6 N4 O4 S |
|---|---|
| Calculated formula | C29 H32 F6 N4 O4 S |
| SMILES | C1(N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C(n1cc[n+](c1)C)C(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Transition-Metal-Free Formation of C-E Bonds (E = C, N, O, S) and Formation of C-M Bonds (M = Mn, Mo) from N-Heterocyclic Carbene Mediated Fluoroalkene C-F Bond Activation. |
| Authors of publication | Leclerc, Matthew C.; Gabidullin, Bulat M.; Da Gama, Jason G.; Daifuku, Stephanie L.; Iannuzzi, Theresa E.; Neidig, Michael L.; Baker, R. Tom |
| Journal of publication | Organometallics |
| Year of publication | 2017 |
| Journal volume | 36 |
| Journal issue | 4 |
| Pages of publication | 849 - 857 |
| a | 8.2473 ± 0.0009 Å |
| b | 14.5433 ± 0.0015 Å |
| c | 28.32 ± 0.003 Å |
| α | 90° |
| β | 90.445 ± 0.005° |
| γ | 90° |
| Cell volume | 3396.7 ± 0.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1499 |
| Residual factor for significantly intense reflections | 0.1102 |
| Weighted residual factors for significantly intense reflections | 0.3035 |
| Weighted residual factors for all reflections included in the refinement | 0.3305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.206 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4087122.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.