Information card for entry 4066095

Structure parameters

• Formula: C49 H50 Cl2 Zr
• Calculated formula: C49 H50 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10%11[c]1(ccc(c%10)C(C)(C)C)[c]2([c]14[c]3%11cc(C(C)(C)C)cc1)C(c1ccccc1)(c1ccccc1)[c]15[c]6([cH]9[c]8([cH]71)C(C)(C)c1ccccc1)C
• Title of publication: NewC1-Symmetric Ph2C-Bridged Multisubstitutedansa-Zirconocenes for Highly Isospecific Propylene Polymerization: Synthetic Approach via Activated Fulvenes†
• Authors of publication: Kirillov, Evgeny; Marquet, Nicolas; Razavi, Abbas; Belia, Vincenzo; Hampel, Frank; Roisnel, Thierry; Gladysz, John A.; Carpentier, Jean-François
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5073
• a: 22.104 ± 0.004 Å
• b: 10.225 ± 0.0016 Å
• c: 35.465 ± 0.006 Å
• α: 90°
• β: 92.746 ± 0.009°
• γ: 90°
• Cell volume: 8006 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No