Information card for entry 4501458

Structure parameters

• Formula: C48 H72 Hf N6 O
• Calculated formula: C48 H72 Hf N6 O
• SMILES: [Hf]1(N(C)C)(N(C)C)(N(C)C)[n]2c(n(cc2c2c(oc3c2cccc3)CC)C)C(N1c1c(cccc1C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: High-Throughput Discovery and Optimization of Hafnium Heteroaryl-amido Catalysts for the Isospecific Polymerization of Propylene
• Authors of publication: Diamond, Gary M.; Hall, Keith A.; LaPointe, Anne M.; Leclerc, Margarete K.; Longmire, James; Shoemaker, James A. W.; Sun, Pu
• Journal of publication: ACS Catalysis
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 887
• a: 21.626 ± 0.005 Å
• b: 19.173 ± 0.004 Å
• c: 25.68 ± 0.005 Å
• α: 90°
• β: 108.965 ± 0.004°
• γ: 90°
• Cell volume: 10070 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2164
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No