Information card for entry 4119107

Structure parameters

• Formula: C53 H36 B2 F20 N6 Zr
• Calculated formula: C53 H36 B2 F20 N6 Zr
• SMILES: [B]12(Cc3ccccc3)n3c(cc(C)[n]3[Zr]3([H]2)(Cc2ccccc2)([n]2c(C)cc(C)n12)n1c(C)cc(C)[n]31)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Unusual Reactivity of Tris(pyrazolyl)borate Zirconium Benzyl Complexes
• Authors of publication: Lee, Han; Jordan, Richard F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 26
• Pages of publication: 9384 - 9385
• a: 16.345 ± 0.006 Å
• b: 18.565 ± 0.007 Å
• c: 16.86 ± 0.006 Å
• α: 90°
• β: 97.014 ± 0.006°
• γ: 90°
• Cell volume: 5078 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No