Information card for entry 4088255

Structure parameters

• Formula: C41 H52 Zr
• Calculated formula: C41 H52 Zr
• SMILES: [Zr]123456789([c]%10%11[c]1(ccc(c%10)C(C)(C)C)[c]4([c]13ccc(c[c]2%111)C(C)(C)C)C(c1ccccc1)[c]15[cH]6[c]7([cH]8[c]91CC)C(C)(C)C)(C)C
• 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: 11.8379 ± 0.0005 Å
• b: 16.3525 ± 0.0007 Å
• c: 17.4766 ± 0.0008 Å
• α: 90°
• β: 92.699 ± 0.002°
• γ: 90°
• Cell volume: 3379.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No