Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121898
Preview
Coordinates | 4121898.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H38 Br Fe N O P2 |
---|---|
Calculated formula | C17 H38 Br Fe N O P2 |
SMILES | [FeH]12(Br)([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)C#[O] |
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 | 8.0654 ± 0.0001 Å |
b | 13.8223 ± 0.0002 Å |
c | 19.6272 ± 0.0003 Å |
α | 90° |
β | 92.051 ± 0.001° |
γ | 90° |
Cell volume | 2186.69 ± 0.05 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0308 |
Residual factor for significantly intense reflections | 0.0271 |
Weighted residual factors for significantly intense reflections | 0.0696 |
Weighted residual factors for all reflections included in the refinement | 0.0721 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4121898.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.