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Information card for entry 4069333
Preview
Coordinates | 4069333.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H25 N O Zr |
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Calculated formula | C26 H25 N O Zr |
SMILES | [Zr]123456789%10%11(N([CH]1=[CH]2C3c1ccccc1)c1ccc(OC)cc1)([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]1[cH]9[cH]8[cH]%10[cH]%111 |
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 | 8.036 ± 0.0004 Å |
b | 11.0923 ± 0.0006 Å |
c | 11.5186 ± 0.0006 Å |
α | 96.383 ± 0.001° |
β | 95.822 ± 0.001° |
γ | 90.25 ± 0.001° |
Cell volume | 1014.99 ± 0.09 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0507 |
Residual factor for significantly intense reflections | 0.0477 |
Weighted residual factors for significantly intense reflections | 0.1442 |
Weighted residual factors for all reflections included in the refinement | 0.1469 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
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/4069333.html
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Users of the data should acknowledge the original authors of the
structural data.