Information card for entry 4079698

Structure parameters

• Formula: C46 H56 Cl2 Zr
• Calculated formula: C46 H56 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[cH]%10[c]1(C(C)(C)C)[cH]2[c]3(C)[c]4%10C(c1ccccc1)[c]15[c]26[c]7(cc3c(c2)C(C)(C)CCC3(C)C)[c]29cc3c(c[c]812)C(C)(C)CCC3(C)C
• Title of publication: Old and NewC1-Symmetric Group 4 Metallocenes {(R1R2C)-(R2′R3′R6′R7′-Flu)(3-R3-5-R4-C5H2)}ZrCl2: From Highly Isotactic Polypropylenes to Vinyl End-Capped Isotactic-Enriched Oligomers
• Authors of publication: Bader, Manuela; Marquet, Nicolas; Kirillov, Evgeny; Roisnel, Thierry; Razavi, Abbas; Lhost, Olivier; Carpentier, Jean-François
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8375
• a: 11.8504 ± 0.0012 Å
• b: 13.2311 ± 0.0016 Å
• c: 25.354 ± 0.002 Å
• α: 93.974 ± 0.004°
• β: 92.762 ± 0.004°
• γ: 96.535 ± 0.004°
• Cell volume: 3933.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1767
• Residual factor for significantly intense reflections: 0.1245
• Weighted residual factors for significantly intense reflections: 0.3068
• Weighted residual factors for all reflections included in the refinement: 0.3491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No