Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4312539
Preview
Coordinates | 4312539.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H17 Cu F12 N4 O5 |
---|---|
Calculated formula | C22 H17 Cu F12 N4 O5 |
SMILES | [Cu]12([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)([n]1cn(c3ccc([N](=O)C(C)(C)C)cc3)nc1)[O]=C(C(F)(F)F)C=C(O2)C(F)(F)F |
Title of publication | Coordination Complexes of 1-(4-[N-tert-Butyl-N-aminoxyl]phenyl)-1H-1,2,4-triazole with Paramagnetic Transition Metal Dications |
Authors of publication | Lora M. Field; Paul M. Lahti |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 7447 - 7454 |
a | 10.1436 ± 0.0003 Å |
b | 10.3358 ± 0.0003 Å |
c | 14.9004 ± 0.0006 Å |
α | 91.7513 ± 0.0011° |
β | 93.5277 ± 0.0013° |
γ | 114.603 ± 0.001° |
Cell volume | 1414.96 ± 0.08 Å3 |
Cell temperature | 298 K |
Ambient diffraction temperature | 298 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1068 |
Residual factor for significantly intense reflections | 0.0694 |
Weighted residual factors for significantly intense reflections | 0.1798 |
Weighted residual factors for all reflections included in the refinement | 0.206 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
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/4312539.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.