Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4087072
Preview
Coordinates | 4087072.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H36 F6 N4 O6 S2 |
---|---|
Calculated formula | C28 H36 F6 N4 O6 S2 |
SMILES | c1n(c(c[n+]1c1c(cc(cc1C)C)C)[N+](C)(C)C)c1c(cc(cc1C)C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(#N)C |
Title of publication | A Cationic N-Heterocyclic Carbene Containing an Ammonium Moiety |
Authors of publication | Ruamps, Mirko; Lugan, Noël; César, Vincent |
Journal of publication | Organometallics |
Year of publication | 2017 |
Journal volume | 36 |
Journal issue | 5 |
Pages of publication | 1049 |
a | 11.6212 ± 0.0004 Å |
b | 13.6394 ± 0.0005 Å |
c | 20.6096 ± 0.0007 Å |
α | 90° |
β | 98.398 ± 0.001° |
γ | 90° |
Cell volume | 3231.7 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0376 |
Residual factor for significantly intense reflections | 0.036 |
Weighted residual factors for significantly intense reflections | 0.0993 |
Weighted residual factors for all reflections included in the refinement | 0.1011 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
Diffraction radiation probe | x-ray |
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/4087072.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.