Information card for entry 4069306

Structure parameters

• Formula: C22 H38 N2 Zr
• Calculated formula: C22 H38 N2 Zr
• SMILES: [Zr]12345678([N](=C(N1CC)C)C(C)(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[CH2]=[CH]6[CH]7=[CH2]8
• Title of publication: Experimental Modeling of Selective Alkene Oligomerization: Evidence for Facile Metallacyclopentane Dehydrogenation Mediated by a Transannular β-Hydrogen Agostic Interaction
• Authors of publication: Epshteyn, Albert; Trunkely, Emily F.; Kissounko, Denis A.; Fettinger, James C.; Sita, Lawrence R.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 2520
• a: 11.7894 ± 0.0006 Å
• b: 11.7894 ± 0.0006 Å
• c: 32.052 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4454.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No