Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514943
Preview
Coordinates | 1514943.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C65 H69 Fe3 N6 P3 |
---|---|
Calculated formula | C65 H69 Fe3 N6 P3 |
SMILES | [Fe]12345([Fe]6789([Fe]%10%11%121([P](C)(C)c1ccccc1)[N]6(CC(C)(C[N]2%10c1ccccc1[N]4%12c1ccccc1)C[N]37c1ccccc1[N]59c1ccccc1)c1ccccc1[N]8%11c1ccccc1)[P](C)(C)c1ccccc1)[P](C)(C)c1ccccc1 |
Title of publication | Modulation of magnetic behavior via ligand-field effects in the trigonal clusters (PhL)Fe3L*3 (L* = thf, py, PMe2Ph) |
Authors of publication | Eames, Emily V.; Harris, T. David; Betley, Theodore A. |
Journal of publication | Chemical Science |
Year of publication | 2012 |
Journal volume | 3 |
Journal issue | 2 |
Pages of publication | 407 |
a | 12.403 ± 0.003 Å |
b | 20.06 ± 0.004 Å |
c | 22.036 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5483 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1384 |
Residual factor for significantly intense reflections | 0.0625 |
Weighted residual factors for significantly intense reflections | 0.0896 |
Weighted residual factors for all reflections included in the refinement | 0.1096 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
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/1514943.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.