Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4349444
Preview
Coordinates | 4349444.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C49 H36 Co F12 N6 O P2 |
---|---|
Calculated formula | C49 H36 Co F12 N6 O P2 |
SMILES | [Co]1234([n]5cc6ccccc6cc5c5[n]3c(c3[n]1cc1ccccc1c3)ccc5)[n]1c(cccc1c1[n]2cc2ccccc2c1)c1[n]4cc2ccccc2c1.O=C(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Synthesis, Characterization, and DFT Analysis of Bis-Terpyridyl-Based Molecular Cobalt Complexes. |
Authors of publication | Aroua, Safwan; Todorova, Tanya K.; Hommes, Paul; Chamoreau, Lise-Marie; Reissig, Hans-Ulrich; Mougel, Victor; Fontecave, Marc |
Journal of publication | Inorganic chemistry |
Year of publication | 2017 |
Journal volume | 56 |
Journal issue | 10 |
Pages of publication | 5930 - 5940 |
a | 29.201 ± 0.003 Å |
b | 29.201 ± 0.003 Å |
c | 11.2474 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 9590.6 ± 1.6 Å3 |
Cell temperature | 108 ± 2 K |
Ambient diffraction temperature | 108 K |
Number of distinct elements | 7 |
Space group number | 82 |
Hermann-Mauguin space group symbol | I -4 |
Hall space group symbol | I -4 |
Residual factor for all reflections | 0.1215 |
Residual factor for significantly intense reflections | 0.0918 |
Weighted residual factors for significantly intense reflections | 0.1802 |
Weighted residual factors for all reflections included in the refinement | 0.1942 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
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/4349444.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.