Information card for entry 4069302

Structure parameters

• Formula: C34 H48 N2 Zr
• Calculated formula: C34 H48 N2 Zr
• SMILES: [Zr]123456([N](=C(N1C(C)C)C)C(C)C)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[C@@H](C[C@@H](C6)c1ccccc1)c1ccccc1.[Zr]123456([N](=C(N1C(C)C)C)C(C)C)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[C@H](C[C@H](C6)c1ccccc1)c1ccccc1
• 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: 15.6824 ± 0.0006 Å
• b: 10.4512 ± 0.0004 Å
• c: 19.3793 ± 0.0007 Å
• α: 90°
• β: 107.549 ± 0.001°
• γ: 90°
• Cell volume: 3028.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No