Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4079294
Preview
Coordinates | 4079294.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H41 Cu F6 N4 |
---|---|
Calculated formula | C38 H41 Cu F6 N4 |
SMILES | c1(cc(c2c3cccc[n]3[Cu](=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)[n]12)C(F)(F)F)C(F)(F)F |
Title of publication | Structural and Photophysical Studies of Phosphorescent Three-Coordinate Copper(I) Complexes Supported by an N-Heterocyclic Carbene Ligand |
Authors of publication | Krylova, Valentina A.; Djurovich, Peter I.; Aronson, Jacob W.; Haiges, Ralf; Whited, Matthew T.; Thompson, Mark E. |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 22 |
Pages of publication | 7983 |
a | 21.3154 ± 0.0008 Å |
b | 18.0984 ± 0.0007 Å |
c | 21.5042 ± 0.0008 Å |
α | 90° |
β | 119.441 ± 0.001° |
γ | 90° |
Cell volume | 7224.5 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0482 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.0835 |
Weighted residual factors for all reflections included in the refinement | 0.0923 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
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/4079294.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.