Information card for entry 4105613

Structure parameters

• Formula: C63.5 H61 Al2 B F20 Si Zr
• Calculated formula: C63.5 H61 Al2 B F20 Si Zr
• SMILES: [Zr]123456789%10%11%12([H][Al]3(CC(C)C)CC(C)C)([H][Al]2([H]1)(CC(C)C)CC(C)C)[c]1([Si]([c]28[cH]9[cH]%10[c]3%11[c]%122cccc3)(C)C)[cH]4[cH]5[c]26cccc[c]712.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(F)c(F)c(c1F)F)F)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)C
• 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: 17.3916 ± 0.0007 Å
• b: 26.6355 ± 0.0012 Å
• c: 27.3497 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12669.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No