Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4001586
Preview
Coordinates | 4001586.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H23 Fe N7 S2 |
---|---|
Calculated formula | C19 H23 Fe N7 S2 |
SMILES | [Fe]123([n]4c[nH]c(C)c4C=[N]1CC(C)(C)C[N]2=C(C)c1[n]3cccc1)(N=C=S)N=C=S |
Title of publication | FeIIBi-Stable Materials Based on Dissymmetrical Ligands: N4Schiff Bases Including 2-Pyridyl and 5-Methylimidazol-4-yl Rings Yield Various FeIISpin-Crossover Phenomena around 300 K |
Authors of publication | Bréfuel, Nicolas; Shova, Sergiu; Lipkowski, Janusz; Tuchagues, Jean-Pierre |
Journal of publication | Chemistry of Materials |
Year of publication | 2006 |
Journal volume | 18 |
Journal issue | 23 |
Pages of publication | 5467 |
a | 7.9487 ± 0.0005 Å |
b | 9.8685 ± 0.0009 Å |
c | 14.6035 ± 0.0013 Å |
α | 91.109 ± 0.003° |
β | 98.639 ± 0.005° |
γ | 95.885 ± 0.005° |
Cell volume | 1125.85 ± 0.16 Å3 |
Cell temperature | 350 ± 2 K |
Ambient diffraction temperature | 350 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0901 |
Residual factor for significantly intense reflections | 0.07 |
Weighted residual factors for significantly intense reflections | 0.1318 |
Weighted residual factors for all reflections included in the refinement | 0.1392 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
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/4001586.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.