Information card for entry 4072092

Structure parameters

• Formula: C57 H61 B Hf N6
• Calculated formula: C57 H61 B Hf N6
• SMILES: [BH]12n3ccc(c4c(cc(cc4C)C)C)[n]3[Hf](Cc3ccccc3)(Cc3ccccc3)(Cc3ccccc3)([n]3ccc(c4c(cc(cc4C)C)C)n13)[n]1c(ccn21)c1c(cc(cc1C)C)C
• Title of publication: Synthesis and Reactivity of a Sterically Crowded Tris(pyrazolyl)borate Hafnium Benzyl Complex
• Authors of publication: Lee, Han; Nienkemper, Katrin; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5075
• a: 20.872 ± 0.003 Å
• b: 20.872 ± 0.003 Å
• c: 21.022 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7931 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No