Information card for entry 4084153

Structure parameters

• Formula: C59 H75 N O2 Zr
• Calculated formula: C59 H75 N O2 Zr
• SMILES: [Zr]12([N](Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)(Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)CCc1ccccc1)(Cc1ccccc1)Cc1ccccc1.Cc1ccccc1
• Title of publication: Unusual C‒C Bond Cleavage in the Formation of Amine-Bis(phenoxy) Group 4 Benzyl Complexes: Mechanism of Formation and Application to Stereospecific Polymerization
• Authors of publication: Gowda, Ravikumar R.; Caporaso, Lucia; Cavallo, Luigi; Chen, Eugene Y.-X.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 4118
• a: 11.9094 ± 0.0012 Å
• b: 16.5817 ± 0.0016 Å
• c: 16.6031 ± 0.0016 Å
• α: 108.638 ± 0.004°
• β: 107.622 ± 0.004°
• γ: 94.55 ± 0.004°
• Cell volume: 2904.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No