Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4038059
Preview
Coordinates | 4038059.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H30 Fe N O P |
---|---|
Calculated formula | C29 H30 Fe N O P |
SMILES | [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)P(c1c(cccc1)C)c1ccccc1)C1=N[C@H](CO1)C(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51 |
Title of publication | Stereoselective Synthesis of all Possible Phosferrox Ligand Diastereoisomers Displaying Three Elements of Chirality: Stereochemical Optimization for Asymmetric Catalysis. |
Authors of publication | Arthurs, Ross A.; Hughes, David L.; Richards, Christopher John |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2020 |
a | 8.22498 ± 0.00012 Å |
b | 8.22498 ± 0.00012 Å |
c | 36.194 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2448.53 ± 0.07 Å3 |
Cell temperature | 140 ± 0.6 K |
Ambient diffraction temperature | 140 ± 1 K |
Number of distinct elements | 6 |
Space group number | 76 |
Hermann-Mauguin space group symbol | P 41 |
Hall space group symbol | P 4w |
Residual factor for all reflections | 0.0385 |
Residual factor for significantly intense reflections | 0.0329 |
Weighted residual factors for significantly intense reflections | 0.0647 |
Weighted residual factors for all reflections included in the refinement | 0.0662 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | Mo-Kα |
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/4038059.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.