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Information card for entry 4069334
Preview
Coordinates | 4069334.cif |
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Original paper (by DOI) | HTML |
Formula | C38 H33 N O Zr |
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Calculated formula | C38 H33 N O Zr |
SMILES | [Zr]123456789(OC(C(C=CN1c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91 |
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 | 9.3835 ± 0.0001 Å |
b | 14.7303 ± 0.0002 Å |
c | 20.8409 ± 0.0003 Å |
α | 90° |
β | 95.92 ± 0.001° |
γ | 90° |
Cell volume | 2865.3 ± 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 | 0.0275 |
Residual factor for significantly intense reflections | 0.025 |
Weighted residual factors for significantly intense reflections | 0.0654 |
Weighted residual factors for all reflections included in the refinement | 0.0669 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
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/4069334.html
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Users of the data should acknowledge the original authors of the
structural data.