Information card for entry 4501455

Structure parameters

• Formula: C41 H55 Hf N5 S
• Calculated formula: C41 H55 Hf N5 S
• SMILES: [Hf]1(N(c2c(cccc2C(C)C)C(C)C)C(c2c(cc(cc2C)C)C)c2scc([n]12)c1cccc2c1cccc2)(N(C)C)(N(C)C)N(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: 17.633 ± 0.003 Å
• b: 10.0494 ± 0.0016 Å
• c: 22.504 ± 0.003 Å
• α: 90°
• β: 97.714 ± 0.003°
• γ: 90°
• Cell volume: 3951.6 ± 1.1 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No