Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4331382
Preview
Coordinates | 4331382.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H36 F6 Lu N6 O6 P |
---|---|
Calculated formula | C24 H36 F6 Lu N6 O6 P |
SMILES | c12C[N]34CC[N]5([Lu]67893([n]2c(C(=O)O8)ccc1)[n]1c(C(=O)O9)cccc1C[N]6(CC5)CC[N]7(CC4)C)C.[P](F)(F)(F)(F)(F)[F-].O.O |
Title of publication | Solution Structure of Ln(III) Complexes with Macrocyclic Ligands Through Theoretical Evaluation of 1H NMR Contact Shifts |
Authors of publication | Aurora Rodríguez-Rodríguez; David Esteban-Gómez; Andrés de Blas; Teresa Rodríguez-Blas; Mauro Botta; Raphaël Tripier; Carlos Platas-Iglesias |
Journal of publication | Inorganic Chemistry |
Year of publication | 2012 |
Journal volume | 51 |
Pages of publication | 13419 - 13429 |
a | 13.5298 ± 0.0005 Å |
b | 15.8653 ± 0.0007 Å |
c | 13.5839 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2915.8 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0354 |
Residual factor for significantly intense reflections | 0.0211 |
Weighted residual factors for significantly intense reflections | 0.0403 |
Weighted residual factors for all reflections included in the refinement | 0.0447 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
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/4331382.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.