Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4086567
Preview
Coordinates | 4086567.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H41 Hf N2 P |
---|---|
Calculated formula | C46 H41 Hf N2 P |
SMILES | [Hf]12([P](Cc3c(N1c1ccccc1)cccc3)(Cc1c(N2c2ccccc2)cccc1)c1ccccc1)(Cc1ccccc1)Cc1ccccc1 |
Title of publication | Closely Related Benzylene-Linked Diamidophosphine Scaffolds and Their Zirconium and Hafnium Complexes: How Small Changes of the Ligand Result in Different Complex Stabilities and Reactivities |
Authors of publication | Batke, Sonja; Sietzen, Malte; Merz, Lukas; Wadepohl, Hubert; Ballmann, Joachim |
Journal of publication | Organometallics |
Year of publication | 2016 |
Journal volume | 35 |
Journal issue | 13 |
Pages of publication | 2294 |
a | 9.6903 ± 0.00019 Å |
b | 13.2661 ± 0.0003 Å |
c | 15.1478 ± 0.0004 Å |
α | 100.832 ± 0.002° |
β | 92.9449 ± 0.0019° |
γ | 101.485 ± 0.0017° |
Cell volume | 1866.3 ± 0.08 Å3 |
Cell temperature | 120 ± 1 K |
Ambient diffraction temperature | 120 ± 1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0386 |
Residual factor for significantly intense reflections | 0.0324 |
Weighted residual factors for significantly intense reflections | 0.0843 |
Weighted residual factors for all reflections included in the refinement | 0.0868 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 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/4086567.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.