Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514352
Preview
| Coordinates | 4514352.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H27 Fe N3 O S4 |
|---|---|
| Calculated formula | C31 H27 Fe N3 O S4 |
| SMILES | [Fe]123(Sc4ccccc4[N]2=Cc2c([S]1C)cccc2)(Sc1ccccc1[N]3=Cc1c(SC)cccc1)C#[O].N#CC |
| Title of publication | Efficient and Selective Iron-Complex-Catalyzed Hydroboration of Aldehydes |
| Authors of publication | Das, Uttam K.; Higman, Carolyn S.; Gabidullin, Bulat; Hein, Jason E.; Baker, R. Tom |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1076 |
| a | 11.0218 ± 0.0004 Å |
| b | 16.5594 ± 0.0006 Å |
| c | 17.2264 ± 0.0007 Å |
| α | 76.1184 ± 0.0015° |
| β | 89.3326 ± 0.0015° |
| γ | 82.0211 ± 0.0015° |
| Cell volume | 3021.9 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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/4514352.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.