Information card for entry 4080795

Structure parameters

• Formula: C25 H42 N2 Zr
• Calculated formula: C25 H42 N2 Zr
• SMILES: [Zr]1(N(C2C(=[N]1c1c(cccc1C(C)C)C(C)C)CCCC=2)CCCC)(C)(C)C
• Title of publication: Synthesis and Scale-up of Imino‒Enamido Hafnium and Zirconium Olefin Polymerization Catalysts
• Authors of publication: Fontaine, Philip P.; Figueroa, Ruth; McCann, Scott D.; Mort, Darrek; Klosin, Jerzy
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 2963
• a: 13.5205 ± 0.0006 Å
• b: 10.1652 ± 0.0005 Å
• c: 19.3393 ± 0.0011 Å
• α: 90°
• β: 110.388 ± 0.002°
• γ: 90°
• Cell volume: 2491.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No