Information card for entry 4514196

Structure parameters

• Formula: C39 H52 Hf N2
• Calculated formula: C39 H52 Hf N2
• SMILES: [Hf]12(N(Cc3[n]1c(ccc3)c1ccccc21)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C.Cc1ccccc1
• Title of publication: Combined Experimental and Theoretical Approach for Living and Isoselective Propylene Polymerization
• Authors of publication: Domski, Gregory J.; Eagan, James M.; De Rosa, Claudio; Di Girolamo, Rocco; LaPointe, Anne M.; Lobkovsky, Emil B.; Talarico, Giovanni; Coates, Geoffrey W.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6930
• a: 9.1605 ± 0.0004 Å
• b: 12.4145 ± 0.0005 Å
• c: 15.8667 ± 0.0007 Å
• α: 91.003 ± 0.002°
• β: 105.64 ± 0.002°
• γ: 97.611 ± 0.002°
• Cell volume: 1719.61 ± 0.13 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No