Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4074660
Preview
| Coordinates | 4074660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [N,N'-1,3-tetrakis(1,1-dimethylethyl)- 1,3,2,4-diazadiphosphetidine-2,4-diaminato(2-)-κN2,κN4] [1,1-oxybis(ethane)]phenylmethylzirconium(1+) tetrakis(pentafluorophenyl)borate(1-) |
|---|---|
| Formula | C52 H60 B F15 N4 O P2 Zr |
| Calculated formula | C52 H60 B F15 N4 O P2 Zr |
| SMILES | [Zr]12([O](CC)CC)(N(P3[N]2(P(N1C(C)(C)C)N3C(C)(C)C)C(C)(C)C)C(C)(C)C)Cc1ccccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)Cc1ccccc1 |
| Title of publication | Titanium and Zirconium Benzyl Complexes Bearing Bulky Bis(amido)cyclodiphosph(III)azanes: Synthesis, Structure, Activation, and Ethene Polymerization Studies |
| Authors of publication | Axenov, Kirill V.; Kilpeläinen, Ilkka; Klinga, Martti; Leskelä, Markku; Repo, Timo |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 2 |
| Pages of publication | 463 |
| a | 10.87 ± 0.001 Å |
| b | 33.707 ± 0.003 Å |
| c | 15.506 ± 0.001 Å |
| α | 90° |
| β | 100.66 ± 0.01° |
| γ | 90° |
| Cell volume | 5583.3 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0943 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178635 (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 4/07/46. |
4074660.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074660.cif |
| 48635 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074658, 4074659, 4074660 via cif-deposit CGI script. |
4074660.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.