Information card for entry 4073570

Structure parameters

• Formula: C42 H54 Hf N2
• Calculated formula: C42 H54 Hf N2
• SMILES: [Hf]1(N(C(=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Synthesis of Hafnium and Zirconium Imino−Amido Complexes from Bis-imine Ligands. A New Family of Olefin Polymerization Catalysts
• Authors of publication: De Waele, Philip; Jazdzewski, Brian A.; Klosin, Jerzy; Murray, Rex E.; Theriault, Curt N.; Vosejpka, Paul C.; Petersen, Jeffrey L.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 3896
• a: 18.6846 ± 0.0016 Å
• b: 10.4569 ± 0.0009 Å
• c: 19.1504 ± 0.0017 Å
• α: 90°
• β: 102.568 ± 0.002°
• γ: 90°
• Cell volume: 3652 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No