Information card for entry 4079696

Structure parameters

• Formula: C43 H46 Cl2 Zr
• Calculated formula: C43 H46 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10(C(C)(C)C)[cH]1[c]2([c]3([cH]4%10)c1ccccc1)C(c1ccccc1)[c]15[c]26ccc(C(C)(C)C)c[c]72[c]28cc(cc[c]912)C(C)(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: 10.9477 ± 0.0004 Å
• b: 11.8652 ± 0.0003 Å
• c: 15.2718 ± 0.0005 Å
• α: 77 ± 0.001°
• β: 75.093 ± 0.002°
• γ: 78.461 ± 0.001°
• Cell volume: 1846.45 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No