Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4069331
Preview
Coordinates | 4069331.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H27 N Si Zr |
---|---|
Calculated formula | C27 H27 N Si Zr |
SMILES | [Zr]123456789%10%11%12(N([CH]1=[CH]2C3c1ccccc1)c1ccccc1)[cH]1[cH]4[cH]5[c]6([Si]([c]29[cH]8[cH]%11[cH]%12[cH]%102)(C)C)[cH]71 |
Title of publication | Ancillary Ligand and Ketone Substituent Effects on the Rate of Ketone Insertion into Zr−C Bonds of Zirconocene−1-Aza-1,3-diene Complexes |
Authors of publication | Zhang, Jie; Krause, Jeanette A.; Huang, Kuo-Wei; Guan, Hairong |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 10 |
Pages of publication | 2938 |
a | 7.7983 ± 0.0001 Å |
b | 21.9708 ± 0.0004 Å |
c | 13.9755 ± 0.0002 Å |
α | 90° |
β | 104.602 ± 0.001° |
γ | 90° |
Cell volume | 2317.15 ± 0.06 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0897 |
Residual factor for significantly intense reflections | 0.0662 |
Weighted residual factors for significantly intense reflections | 0.1582 |
Weighted residual factors for all reflections included in the refinement | 0.1747 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4069331.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.