Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4084631
Preview
Coordinates | 4084631.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H50 Br2 Ni O6 P2 |
---|---|
Calculated formula | C35 H50 Br2 Ni O6 P2 |
SMILES | Br[Ni](Br)([P](Oc1ccc(cc1)C(=O)OC)(C(C)C)C(C)C)[P](Oc1ccc(cc1)C(=O)OC)(C(C)C)C(C)C.c1(ccccc1)C |
Title of publication | Ortho Derivatization of Phenols through C‒H Nickelation: Synthesis, Characterization, and Reactivities of Ortho-Nickelated Phosphinite Complexes |
Authors of publication | Vabre, Boris; Deschamps, Félix; Zargarian, Davit |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 22 |
Pages of publication | 6623 |
a | 10.4323 ± 0.0006 Å |
b | 12.5239 ± 0.0007 Å |
c | 15.3754 ± 0.0009 Å |
α | 99.459 ± 0.002° |
β | 106.577 ± 0.002° |
γ | 95.334 ± 0.002° |
Cell volume | 1878.28 ± 0.19 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 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 | 0.034 |
Residual factor for significantly intense reflections | 0.0326 |
Weighted residual factors for significantly intense reflections | 0.091 |
Weighted residual factors for all reflections included in the refinement | 0.0934 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4084631.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.