Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064721
Preview
Coordinates | 4064721.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H55 B Cl2 F24 P2 Ru Zr |
---|---|
Calculated formula | C60 H55 B Cl2 F24 P2 Ru Zr |
SMILES | [Ru]123456([Cl][Zr]789%10%11%12%13%14(Cl)([c]%15([P]1(CC)CC)[cH]7[cH]8[cH]9[cH]%10%15)[c]1([cH]%11[cH]%12[cH]%13[cH]%141)[P]2(CC)CC)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
Title of publication | Propargylic Substitution Reaction Catalyzed by Group IV (Ti, Zr, Hf)‒Ru Heterobimetallic Complexes |
Authors of publication | Miyazaki, Takamasa; Tanabe, Yoshiaki; Yuki, Masahiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 11 |
Pages of publication | 3194 |
a | 13.4837 ± 0.0004 Å |
b | 19.4002 ± 0.0006 Å |
c | 24.6514 ± 0.0006 Å |
α | 90° |
β | 91.496 ± 0.0009° |
γ | 90° |
Cell volume | 6446.3 ± 0.3 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for significantly intense reflections | 0.0816 |
Weighted residual factors for all reflections included in the refinement | 0.2002 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71075 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/4064721.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.