Information card for entry 4105612

Structure parameters

• 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 ų
• 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