Information card for entry 4514199

Structure parameters

• Formula: C32 H38 Hf N2
• Calculated formula: C32 H38 Hf N2
• SMILES: [Hf]12([n]3c(c4c2ccc2ccccc42)cccc3C(N1c1c(cccc1C(C)C)C(C)C)(C)C)(C)C
• 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: 9.6947 ± 0.0004 Å
• b: 12.8143 ± 0.0005 Å
• c: 22.3108 ± 0.0009 Å
• α: 91.516 ± 0.002°
• β: 95.983 ± 0.002°
• γ: 93.882 ± 0.002°
• Cell volume: 2748.7 ± 0.19 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: 0.041
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No