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Information card for entry 4105612
Preview
Coordinates | 4105612.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H57 Al2 B F20 Si2 Zr |
---|---|
Calculated formula | C54 H57 Al2 B F20 Si2 Zr |
SMILES | [Zr]123456789%10([H][Al]%11(CC(C)C)CC(C)C)([H][Al]([H]1%11)(CC(C)C)CC(C)C)[c]1%11[Si]([c]%128[c]9([Si]([c]41[cH]5[cH]2[cH]3%11)(C)C)[cH]%10[cH]6[cH]7%12)(C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
Title of publication | Cationic Alkylaluminum-Complexed Zirconocene Hydrides: NMR-Spectroscopic Identification, Crystallographic Structure Determination, and Interconversion with Other Zirconocene Cations |
Authors of publication | Steven M. Baldwin; John E. Bercaw; Lawrence M. Henling; Michael W. Day; Hans H. Brintzinger |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 1805 - 1813 |
a | 16.2579 ± 0.0008 Å |
b | 17.1922 ± 0.0007 Å |
c | 21.1975 ± 0.001 Å |
α | 90° |
β | 103.262 ± 0.003° |
γ | 90° |
Cell volume | 5766.9 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0795 |
Residual factor for significantly intense reflections | 0.0422 |
Weighted residual factors for significantly intense reflections | 0.0681 |
Weighted residual factors for all reflections included in the refinement | 0.0719 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.883 |
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/4105612.html
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Users of the data should acknowledge the original authors of the
structural data.