Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033187
Preview
Coordinates | 4033187.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 'compound [RhCl(2a)]2' |
---|---|
Formula | C41 H38 Cl4 Rh2 |
Calculated formula | C41 H38 Cl4 Rh2 |
SMILES | [Rh]1234([Cl][Rh]567([Cl]1)[C]1(C[C@H]8[CH]5=[C]6(C[C@H]8[CH]7=1)c1ccccc1)c1ccccc1)[C]1(C[C@H]5[CH]2=[C]3(C[C@H]5[CH]4=1)c1ccccc1)c1ccccc1.C(Cl)Cl |
Title of publication | Role of Regioisomeric Bicyclo[3.3.0]octa-2,5-diene Ligands in Rh Catalysis: Synthesis, Structural Analysis, Theoretical Study, and Application in Asymmetric 1,2- and 1,4-Additions. |
Authors of publication | Mühlhäuser, Tina; Savin, Alex; Frey, Wolfgang; Baro, Angelika; Schneider, Andreas J.; Döteberg, Heinz-Günter; Bauer, Florian; Köhn, Andreas; Laschat, Sabine |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 24 |
Pages of publication | 13468 - 13480 |
a | 12.2875 ± 0.0006 Å |
b | 17.5098 ± 0.0008 Å |
c | 33.0426 ± 0.0018 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7109.2 ± 0.6 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0638 |
Residual factor for significantly intense reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.0754 |
Weighted residual factors for all reflections included in the refinement | 0.0804 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
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/4033187.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.