Information card for entry 4069305

Structure parameters

• Formula: C23 H42 N2 Zr
• Calculated formula: C23 H42 N2 Zr
• SMILES: [Zr]12345([N](=C(N1CC)C)C(C)(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)(CCC=C)C
• 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: 8.7498 ± 0.0012 Å
• b: 11.3251 ± 0.0016 Å
• c: 12.3438 ± 0.0018 Å
• α: 89.922 ± 0.003°
• β: 77.136 ± 0.003°
• γ: 83.892 ± 0.003°
• Cell volume: 1185.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No