Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064531
Preview
Coordinates | 4064531.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H43 F3 N Ni O3 P S |
---|---|
Calculated formula | C29 H43 F3 N Ni O3 P S |
SMILES | [Ni]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([O]=S(O)(=O)C(F)(F)F)N=C2C(C1)Cc1c2cccc1 |
Title of publication | Intramolecular Oxidative Cyclization of Alkenes and Nitriles with Nickel(0) |
Authors of publication | Ohashi, Masato; Ikawa, Masashi; Ogoshi, Sensuke |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 10 |
Pages of publication | 2765 |
a | 10.5957 ± 0.0005 Å |
b | 15.564 ± 0.0008 Å |
c | 18.419 ± 0.001 Å |
α | 90° |
β | 104.836 ± 0.002° |
γ | 90° |
Cell volume | 2936.2 ± 0.3 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1208 |
Residual factor for significantly intense reflections | 0.0574 |
Weighted residual factors for significantly intense reflections | 0.1097 |
Weighted residual factors for all reflections included in the refinement | 0.1514 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation wavelength | 0.71075 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/4064531.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.