Information card for entry 4079695

Structure parameters

• Formula: C39 H46 Cl2 Zr
• Calculated formula: C39 H46 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([cH]1[c]2([cH]3[c]4%10CC)C(C)(C)C)C(c1ccccc1)[c]15[c]26ccc(C(C)(C)C)c[c]72[c]28[c]91ccc(c2)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: 11.8432 ± 0.0007 Å
• b: 16.4959 ± 0.0012 Å
• c: 17.1659 ± 0.0012 Å
• α: 90°
• β: 92.766 ± 0.004°
• γ: 90°
• Cell volume: 3349.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No