Information card for entry 4514197

Structure parameters

• Formula: C28 H36 Hf N2
• Calculated formula: C28 H36 Hf N2
• SMILES: [Hf]12(N(C(c3[n]1c(ccc3)c1ccccc21)(C)C)c1c(cccc1C(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: 10.3324 ± 0.0008 Å
• b: 14.8323 ± 0.0011 Å
• c: 16.0844 ± 0.0012 Å
• α: 90°
• β: 97.923 ± 0.003°
• γ: 90°
• Cell volume: 2441.5 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No