Information card for entry 4074720

Structure parameters

• Formula: C94 H58 B F29 Zr2
• Calculated formula: C94 H58 B F29 Zr2
• SMILES: [B](c1c(c(c(c(c1c1c(c(c(c(c1F)F)F)F)F)F)F)F)F)(c1c(c(c(c(c1c1c(c(c(c(c1F)F)F)F)F)F)F)F)F)(c1c(c(c(c(c1c1c(c(c(c(c1F)F)F)F)F)F)F)F)F)F.C[Zr]123456789([c]%10%11cccc[c]1%10[c]12cccc[c]31[c]4%11C(C)(C)[c]15[cH]6[cH]7[cH]8[cH]91)[F][Zr]123456789(C)[c]%10%11cccc[c]1%10[c]12cccc[c]31[c]4%11C(C)(C)[c]15[cH]6[cH]7[cH]8[cH]91.c1ccccc1C.Cc1ccccc1
• Title of publication: Diversity in Weakly Coordinating Anions. Mono- and Polynuclear Halo(perfluoroaryl)metalates as Cocatalysts for Stereospecific Olefin Polymerization: Synthesis, Structure, and Reactivity
• Authors of publication: Chen, Ming-Chou; Roberts, John A. S.; Seyam, Afif M.; Li, Liting; Zuccaccia, Cristiano; Stahl, Nicholas G.; Marks, Tobin J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 2833
• a: 16.0202 ± 0.0016 Å
• b: 16.9357 ± 0.0017 Å
• c: 17.3241 ± 0.0017 Å
• α: 112.792 ± 0.002°
• β: 106.482 ± 0.002°
• γ: 101.012 ± 0.002°
• Cell volume: 3907.1 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1045
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No