Information card for entry 4064253

Structure parameters

• Formula: C43 H54 N2 Zr
• Calculated formula: C43 H54 N2 Zr
• SMILES: [Zr]1([N](=C2C(N1c1c(cccc1C(C)C)C(C)C)=CCCC2)CCCC)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Synthesis of Imino-Enamido Hafnium and Zirconium Complexes: A New Family of Olefin Polymerization Catalysts with Ultrahigh-Molecular-Weight Capabilities
• Authors of publication: Figueroa, Ruth; Froese, Robert D.; He, Yiyong; Klosin, Jerzy; Theriault, Curt N.; Abboud, Khalil A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1695
• a: 9.5524 ± 0.0006 Å
• b: 21.5376 ± 0.0013 Å
• c: 18.9705 ± 0.0011 Å
• α: 90°
• β: 102.977 ± 0.001°
• γ: 90°
• Cell volume: 3803.2 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No