Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4316366
Preview
Coordinates | 4316366.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H34 Cl2 Cu2 F2 N6 O11 |
---|---|
Calculated formula | C33 H34 Cl2 Cu2 F2 N6 O11 |
SMILES | [Cu]1234[O]5c6c(cc(cc6C[N]67[Cu]5([OH]4)([n]4c(C6)cccc4)[n]4c(C7)cccc4F)C)C[N]1(Cc1[n]2c(F)ccc1)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-] |
Title of publication | Separation of Geometric Isomers of a Dicopper Complex by Using a 19F-Labeled Ligand: Dynamics, Structures, and DFT Calculations |
Authors of publication | Stéphanie Durot; Laila H. Hossain; Sylvain Hamman; Hélène Jamet; Maylis Orio; Isabelle Gautier-Luneau; Dominique Luneau; Christian Philouze; Jean-Louis Pierre; Catherine Belle |
Journal of publication | Inorganic Chemistry |
Year of publication | 2010 |
Journal volume | 49 |
Pages of publication | 7832 - 7840 |
a | 14.993 ± 0.007 Å |
b | 10.576 ± 0.003 Å |
c | 23.356 ± 0.006 Å |
α | 90° |
β | 104.41 ± 0.02° |
γ | 90° |
Cell volume | 3587 ± 2 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 7 |
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 | 0.0392 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for all reflections | 0.0475 |
Weighted residual factors for all reflections included in the refinement | 0.0475 |
Goodness-of-fit parameter for all reflections | 1.012 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
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/4316366.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.