Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4117353
Preview
| Coordinates | 4117353.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H102 N4 Ni2 O2 |
|---|---|
| Calculated formula | C68 H102 N4 Ni2 O2 |
| SMILES | C1=[N](c2c(C(C)C)cccc2C(C)C)[Ni](Oc2c1cc(cc2c1c(C)c(c(c2cc(cc3C=[N]([Ni]([NH2]C(CC)(C)C)(Oc23)C)c2c(cccc2C(C)C)C(C)C)C(C)(C)C)c(c1C)C)C)C(C)(C)C)([NH2]C(CC)(C)C)C |
| Title of publication | Bimetallic Effects on Ethylene Polymerization in the Presence of Amines: Inhibition of the Deactivation by Lewis Bases |
| Authors of publication | Madalyn R. Radlauer; Michael W. Day; Theodor Agapie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 1478 - 1481 |
| a | 9.7952 ± 0.0005 Å |
| b | 22.8485 ± 0.0013 Å |
| c | 14.6159 ± 0.0007 Å |
| α | 90° |
| β | 96.415 ± 0.003° |
| γ | 90° |
| Cell volume | 3250.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.155 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4117353.cif |
| 178944 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73. |
4117353.cif |
| 74429 | 2013-02-27 | cif/ Adding structures of 4117353 via cif-deposit CGI script. |
4117353.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.