Information card for entry 1505126

Structure parameters

• Formula: C45 H54 Hf N2
• Calculated formula: C45 H54 Hf N2
• SMILES: [Hf]12(N(Cc3[n]1c(ccc3)c1ccccc21)c1c(cc(cc1[C@H](c1ccc(cc1)C(C)(C)C)C)C)[C@H](c1ccc(cc1)C(C)(C)C)C)(C)C.[Hf]12(N(Cc3[n]1c(ccc3)c1ccccc21)c1c(cc(cc1[C@@H](c1ccc(cc1)C(C)(C)C)C)C)[C@@H](c1ccc(cc1)C(C)(C)C)C)(C)C
• Title of publication: Polymerization of α-Olefins with Pyridylamidohafnium Catalysts: Living Behavior and Unexpected Isoselectivity from aCs-Symmetric Catalyst Precursor
• Authors of publication: Domski, Gregory J.; Lobkovsky, Emil B.; Coates, Geoffrey W.
• Journal of publication: Macromolecules
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 3510
• a: 11.0552 ± 0.0012 Å
• b: 12.727 ± 0.0015 Å
• c: 14.9106 ± 0.0017 Å
• α: 84.318 ± 0.006°
• β: 83.423 ± 0.006°
• γ: 68.015 ± 0.005°
• Cell volume: 1929 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0393
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No