Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4314133
Preview
Coordinates | 4314133.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H50 Br Fe N2 O2 |
---|---|
Calculated formula | C40 H50 Br Fe N2 O2 |
SMILES | Br[Fe]12(N(c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)c1ccccc1)N(c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1 |
Title of publication | S =3/2 <‒> S =1/2 Spin Crossover Behavior in Five-Coordinate Halido- and Pseudohalido-bis(o-iminobenzosemiquinonato)iron(III) Complexes |
Authors of publication | Hyungphil Chun; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 5612 - 5620 |
a | 10.8656 ± 0.0006 Å |
b | 13.2698 ± 0.0006 Å |
c | 14.2306 ± 0.0008 Å |
α | 75.13 ± 0.02° |
β | 79.53 ± 0.02° |
γ | 77.94 ± 0.02° |
Cell volume | 1921.5 ± 0.3 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.07 |
Residual factor for significantly intense reflections | 0.0479 |
Weighted residual factors for all reflections | 0.1324 |
Weighted residual factors for significantly intense reflections | 0.1162 |
Goodness-of-fit parameter for all reflections | 1.01 |
Goodness-of-fit parameter for significantly intense reflections | 1.043 |
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/4314133.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.