Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4112711
Preview
Coordinates | 4112711.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H52 S2 Si2 Zr |
---|---|
Calculated formula | C38 H52 S2 Si2 Zr |
SMILES | [Zr]123456789(Sc%10ccccc%10)(Sc%10ccccc%10)[c]%10%11[Si]([c]%125[c]6([Si]([c]1%10[cH]2[c]3([cH]4%11)[C@@H](C)C(C)(C)C)(C)C)[c]7([cH]8[c]9%12C(C)C)C(C)C)(C)C |
Title of publication | Kinetic Resolution of Chiral α-Olefins Using Optically Active ansa-Zirconocene Polymerization Catalysts |
Authors of publication | Cliff R. Baar; Christopher J. Levy; Endy Y.-J. Min; Lawrence M. Henling; Michael W. Day; John E. Bercaw |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 8216 - 8231 |
a | 12.6459 ± 0.0008 Å |
b | 12.6459 ± 0.0008 Å |
c | 47.844 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7651.2 ± 0.9 Å3 |
Cell temperature | 98 K |
Ambient diffraction temperature | 98 K |
Number of distinct elements | 5 |
Space group number | 96 |
Hermann-Mauguin space group symbol | P 43 21 2 |
Hall space group symbol | P 4nw 2abw |
Residual factor for all reflections | 0.0566 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for significantly intense reflections | 0.0587 |
Weighted residual factors for all reflections included in the refinement | 0.0598 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.549 |
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/4112711.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.