Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7016782
Preview
Coordinates | 7016782.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H25 Fe N4 O3 |
---|---|
Calculated formula | C28 H25 Fe N4 O3 |
SMILES | c12ccc3ccccc3c1C=[N]1CC[NH]3CCC[N]4=Cc5c6ccccc6ccc5O[Fe]134(N=C=O)O2 |
Title of publication | Tuning of spin crossover behaviour in iron(iii) complexes involving pentadentate Schiff bases and pseudohalides. |
Authors of publication | Nemec, Ivan; Herchel, Radovan; Boča, Roman; Trávníček, Zdeněk; Svoboda, Ingrid; Fuess, Hartmut; Linert, Wolfgang |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 39 |
Pages of publication | 10090 - 10099 |
a | 7.217 ± 0.005 Å |
b | 13.24 ± 0.005 Å |
c | 24.971 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2386.1 ± 1.9 Å3 |
Cell temperature | 190 ± 2 K |
Ambient diffraction temperature | 190 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1021 |
Residual factor for significantly intense reflections | 0.056 |
Weighted residual factors for significantly intense reflections | 0.0835 |
Weighted residual factors for all reflections included in the refinement | 0.0915 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
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/7016782.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.