Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121896
Preview
Coordinates | 4121896.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C55 H119 Br6 Fe3 N3 O4 P6 |
---|---|
Calculated formula | C55 H119 Br6 Fe3 N3 O4 P6 |
Title of publication | Iron-Based Catalysts for the Hydrogenation of Esters to Alcohols. |
Authors of publication | Chakraborty, Sumit; Dai, Huiguang; Bhattacharya, Papri; Fairweather, Neil T.; Gibson, Michael S.; Krause, Jeanette A.; Guan, Hairong |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 22 |
Pages of publication | 7869 |
a | 12.004 ± 0.002 Å |
b | 17.666 ± 0.003 Å |
c | 18.152 ± 0.003 Å |
α | 94.322 ± 0.003° |
β | 100.559 ± 0.003° |
γ | 104.961 ± 0.003° |
Cell volume | 3625.3 ± 1.1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0586 |
Residual factor for significantly intense reflections | 0.0322 |
Weighted residual factors for significantly intense reflections | 0.0612 |
Weighted residual factors for all reflections included in the refinement | 0.0691 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4121896.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.