Information card for entry 4501456

Structure parameters

• Formula: C38 H46 Hf N2 S
• Calculated formula: C38 H46 Hf N2 S
• SMILES: [Hf]1(N(c2c(cccc2C(C)C)C(C)C)C(c2c(cc(cc2C)C)C)c2scc([n]12)c1cccc2ccccc12)(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: 11.2458 ± 0.001 Å
• b: 13.4734 ± 0.0011 Å
• c: 13.5863 ± 0.0011 Å
• α: 67.489 ± 0.002°
• β: 81.795 ± 0.002°
• γ: 88.766 ± 0.002°
• Cell volume: 1881 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No