Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4067009
Preview
Coordinates | 4067009.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H34 Cl2 Zr |
---|---|
Calculated formula | C50 H34 Cl2 Zr |
SMILES | [Zr]12345678(Cl)(Cl)([c]9([cH]1[c]2([c]3([cH]49)c1ccccc1)c1ccccc1)C#Cc1ccccc1)[c]1([cH]5[c]6([c]7([cH]81)c1ccccc1)c1ccccc1)C#Cc1ccccc1 |
Title of publication | Alkyne-Functionalized Zirconocene Complexes: Synthesis, Structures, and Reactivities |
Authors of publication | Li, Minxiong; Song, Haibin; Xu, Shansheng; Wang, Baiquan |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 22 |
Pages of publication | 6092 |
a | 13.792 ± 0.003 Å |
b | 11.672 ± 0.002 Å |
c | 23.739 ± 0.005 Å |
α | 90° |
β | 100.75 ± 0.03° |
γ | 90° |
Cell volume | 3754.4 ± 1.4 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0369 |
Residual factor for significantly intense reflections | 0.0332 |
Weighted residual factors for significantly intense reflections | 0.0844 |
Weighted residual factors for all reflections included in the refinement | 0.0868 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
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/4067009.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.