Information card for entry 4079699

Structure parameters

• Formula: C47 H56 Cl2 Zr
• Calculated formula: C47 H56 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([c]%111cc1c(c[c]2%11[c]24[c]3%10cc3c(c2)C(CCC3(C)C)(C)C)C(CCC1(C)C)(C)C)C(c1ccccc1)[c]15[cH]6[c]7([cH]8[c]91CC)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: 9.8463 ± 0.0008 Å
• b: 14.0657 ± 0.0012 Å
• c: 29.101 ± 0.003 Å
• α: 90°
• β: 91.551 ± 0.004°
• γ: 90°
• Cell volume: 4028.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No