Information card for entry 4108133

Structure parameters

• Formula: C77 H61 B F20 Hf N2
• Calculated formula: C63 H45 B F20 Hf N2
• SMILES: [Hf]1([n]2c(c3c4c(ccc3)cccc4)cccc2C(N1c1c(cccc1C(C)C)C(C)C)c1ccccc1C(C)C)(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Intra- and Intermolecular NMR Studies on the Activation of Arylcyclometallated Hafnium Pyridyl-Amido Olefin Polymerization Precatalysts
• Authors of publication: Cristiano Zuccaccia; Alceo Macchioni; Vincenzo Busico; Roberta Cipullo; Giovanni Talarico; Francesca Alfano; Harold W. Boone; Kevin A. Frazier; Phillip D. Hustad; James C. Stevens; Paul C. Vosejpka; Khalil A. Abboud
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10354 - 10368
• a: 14.4141 ± 0.0007 Å
• b: 15.6207 ± 0.0008 Å
• c: 17.4973 ± 0.0009 Å
• α: 73.652 ± 0.001°
• β: 79.656 ± 0.001°
• γ: 62.921 ± 0.001°
• Cell volume: 3359.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No