Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4078310
Preview
| Coordinates | 4078310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (CH3)FI-Ni |
|---|---|
| Chemical name | [2-tert-butyl-6-((2,6-(3,5-dimethylphenyl)-phenylimino) methyl)phenolato]-Ni(II) methyl(trimethylphosphine) |
| Formula | C43 H60 N Ni O P |
| Calculated formula | C43 H60 N Ni O P |
| SMILES | C[Ni]1([N](=Cc2c(O1)c(ccc2)C(C)(C)C)c1c(cccc1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)[P](C)(C)C.CCCCCC |
| Title of publication | Suppression of β-Hydride Chain Transfer in Nickel(II)-Catalyzed Ethylene Polymerization via Weak Fluorocarbon Ligand‒Product Interactions |
| Authors of publication | Weberski, Michael P.; Chen, Changle; Delferro, Massimiliano; Zuccaccia, Cristiano; Macchioni, Alceo; Marks, Tobin J. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 9 |
| Pages of publication | 3773 |
| a | 11.7513 ± 0.0008 Å |
| b | 12.4147 ± 0.0009 Å |
| c | 14.6163 ± 0.001 Å |
| α | 75.419 ± 0.005° |
| β | 88.231 ± 0.005° |
| γ | 68.923 ± 0.005° |
| Cell volume | 1921.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0664 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178672 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/83. |
4078310.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078310.cif |
| 59891 | 2012-06-14 | cif/ Adding structures of 4078309, 4078310, 4078311, 4078312, 4078313 via cif-deposit CGI script. |
4078310.cif |
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.