Information card for entry 4518828

Structure parameters

• Formula: C55 H61 Hf N O2
• Calculated formula: C55 H61 Hf N O2
• SMILES: [Hf]12(Oc3c(cc(cc3c3ccc(cc3c3[n]2c(ccc3)c2c(ccc(c2)C)c2c(O1)c(cc(c2)C)C12CC3CC(CC(C3)C1)C2)C)C)C12CC3CC(CC(C3)C1)C2)(C)C
• Title of publication: Rigid Postmetallocene Catalysts for Propylene Polymerization: Ligand Design Prevents the Temperature-Dependent Loss of Stereo- and Regioselectivities
• Authors of publication: Goryunov, Georgy P.; Sharikov, Mikhail I.; Iashin, Andrei N.; Canich, Jo Ann M.; Mattler, Sarah J.; Hagadorn, John R.; Uborsky, Dmitry V.; Voskoboynikov, Alexander Z.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 8079 - 8086
• a: 29.0406 ± 0.0016 Å
• b: 16.9643 ± 0.0009 Å
• c: 19.5677 ± 0.0011 Å
• α: 90°
• β: 102.448 ± 0.001°
• γ: 90°
• Cell volume: 9413.5 ± 0.9 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No