Information card for entry 4069301

Structure parameters

• Formula: C29 H46 N2 Zr
• Calculated formula: C29 H46 N2 Zr
• SMILES: [Zr]123456([N](=C(N1C(C)C)C)C(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C[C@@H](C[C@H]6c1ccccc1)C.[Zr]123456([N](=C(N1C(C)C)C)C(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C[C@H](C[C@@H]6c1ccccc1)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: 8.8346 ± 0.0003 Å
• b: 17.5078 ± 0.0007 Å
• c: 35.1424 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5435.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No