Information card for entry 4088258

Structure parameters

• Formula: C68 H52 B F15 Si Zr
• Calculated formula: C68 H52 B F15 Si Zr
• SMILES: [Zr]123456789([c]%10([Si](C)(C)[c]%115[c]56[c]7([cH]8[c]9%11C)c(ccc5)c5ccccc5)[c]51[c]2([cH]3[c]4%10C)c(ccc5)c1ccccc1)C.C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Cc1ccccc1.Cc1ccccc1
• Title of publication: Discrete Ionic Complexes of Highly Isoselective Zirconocenes. Solution Dynamics, Trimethylaluminum Adducts, and Implications in Propylene Polymerization
• Authors of publication: Theurkauff, Gabriel; Bader, Manuela; Marquet, Nicolas; Bondon, Arnaud; Roisnel, Thierry; Guegan, Jean-Paul; Amar, Anissa; Boucekkine, Abdou; Carpentier, Jean-François; Kirillov, Evgueni
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 258
• a: 12.6187 ± 0.0004 Å
• b: 13.7993 ± 0.0004 Å
• c: 18.1318 ± 0.0005 Å
• α: 106.361 ± 0.001°
• β: 105.335 ± 0.001°
• γ: 99.915 ± 0.001°
• Cell volume: 2815.84 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No