Information card for entry 4081333

Structure parameters

• Formula: C57 H72 Hf N2 O2
• Calculated formula: C57 H72 Hf N2 O2
• SMILES: [Hf]123(Oc4c(C[N]2(Cc2[n]3cccc2)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc4C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1.c1c(cccc1)C
• Title of publication: Comparison of Selected Zirconium and Hafnium Amine Bis(phenolate) Catalysts for 1-Hexene Polymerization
• Authors of publication: Steelman, D. Keith; Pletcher, Paul D.; Switzer, Jeffrey M.; Xiong, Silei; Medvedev, Grigori A.; Delgass, W. Nicholas; Caruthers, James M.; Abu-Omar, Mahdi M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 17
• Pages of publication: 4862
• a: 16.2121 ± 0.0003 Å
• b: 14.9124 ± 0.0003 Å
• c: 20.7494 ± 0.0004 Å
• α: 90°
• β: 92.592 ± 0.001°
• γ: 90°
• Cell volume: 5011.27 ± 0.17 ų
• Cell temperature: 150 ± 0.02 K
• Ambient diffraction temperature: 150 ± 0.02 K
• Number of distinct elements: 5
• 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: 0.069
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No