Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546751
Preview
Coordinates | 1546751.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C67 H70 B Br Fe N2 O2 P2 |
---|---|
Calculated formula | C67 H70 B Br Fe N2 O2 P2 |
SMILES | Br[Fe]123([P](CC[NH]3[C@H]([C@@H]([NH]2c2ccccc2[P]1(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(CC)CC)C#[O].O1CCCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | From imine to amine: an unexpected left turn. Cis-β iron(ii) PNNP′ precatalysts for the asymmetric transfer hydrogenation of acetophenone |
Authors of publication | Demmans, Karl Z.; Seo, Chris S. G.; Lough, Alan J.; Morris, Robert H. |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 10.9864 ± 0.0004 Å |
b | 12.9194 ± 0.0004 Å |
c | 40.2053 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5706.6 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
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 | 0.0534 |
Residual factor for significantly intense reflections | 0.0468 |
Weighted residual factors for significantly intense reflections | 0.1173 |
Weighted residual factors for all reflections included in the refinement | 0.1211 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/1546751.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.