Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4065717
Preview
Coordinates | 4065717.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H54 O2 Zr |
---|---|
Calculated formula | C40 H54 O2 Zr |
SMILES | [Zr]12345678(OC9([C@@]%10(C=C(C%11=[C]4%10C2[CH]3=C[C@H]%11C2(O1)CCCC2)C(C)C)C(C)C)CCCC9)[c]12cccc[c]51[c]6([cH]7[c]82C(C)C)C(C)C.[Zr]12345678(OC9([C@]%10(C=C(C%11=[C]4%10C2[CH]3=C[C@@H]%11C2(O1)CCCC2)C(C)C)C(C)C)CCCC9)[c]12cccc[c]51[c]6([cH]7[c]82C(C)C)C(C)C |
Title of publication | Cyclopentanone Insertion into η9-Indenyl Rings of Zirconium Sandwich Complexes |
Authors of publication | Pun, Doris; Lobkovsky, Emil; Keresztes, Ivan; Chirik, Paul J. |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 7 |
Pages of publication | 1789 |
a | 9.7071 ± 0.0008 Å |
b | 12.0378 ± 0.001 Å |
c | 16.4659 ± 0.0014 Å |
α | 86.7 ± 0.004° |
β | 88.621 ± 0.004° |
γ | 85.072 ± 0.004° |
Cell volume | 1913.4 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0701 |
Residual factor for significantly intense reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.0955 |
Weighted residual factors for all reflections included in the refinement | 0.1026 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
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/4065717.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.