Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4106097
Preview
Coordinates | 4106097.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H34 N4 Ni |
---|---|
Calculated formula | C30 H34 N4 Ni |
SMILES | [Ni]12([N](c3ccccc3N1c1c(cccc1)C)(C)C)N(c1c([N]2(C)C)cccc1)c1ccccc1C |
Title of publication | A Structure-Activity Study of Ni-Catalyzed Alkyl-Alkyl Kumada Coupling. Improved Catalysts for Coupling of Secondary Alkyl Halides |
Authors of publication | Peng Ren; Oleg Vechorkin; Kim von Allmen; Rosario Scopelliti; Xile Hu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 7084 - 7095 |
a | 24.052 ± 0.003 Å |
b | 12.1888 ± 0.0018 Å |
c | 8.7468 ± 0.0012 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2564.3 ± 0.6 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.096 |
Residual factor for significantly intense reflections | 0.0486 |
Weighted residual factors for significantly intense reflections | 0.0815 |
Weighted residual factors for all reflections included in the refinement | 0.0916 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.906 |
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/4106097.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.