Information card for entry 4088121

Structure parameters

• Formula: C53 H90 Br2 Cl2 Hf N6 O4 Si2
• Calculated formula: C53 H90 Br2 Cl2 Hf N6 O4 Si2
• SMILES: [Hf]12(Oc3c(cc(cc3C(C)(C)C)C(C)(C)C)C=[N]1CCn1c[n+](cc1)C(C)C)(Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C=[N]2CCn1c[n+](cc1)C(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.[Br-].[Br-].C(Cl)Cl
• Title of publication: Brønsted Base-Induced Rearrangement and Nucleophilic Addition of O/N-Functionalized NHCs and Relative Group 4 Metal Complexes for Ethylene Polymerization Catalysis
• Authors of publication: Wan, Li; Zhang, Dao
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 138
• a: 12.8602 ± 0.0015 Å
• b: 13.7192 ± 0.0016 Å
• c: 19.785 ± 0.002 Å
• α: 78.314 ± 0.002°
• β: 80.812 ± 0.002°
• γ: 80.869 ± 0.002°
• Cell volume: 3345.5 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No