Information card for entry 4066094

Structure parameters

• Formula: C43 H46 Cl2 Zr
• Calculated formula: C43 H46 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10(C([c]%115[cH]6[cH]7[c]8([cH]9%11)C(C)(C)C)(c5ccccc5)c5ccccc5)[c]51ccc(c[c]25[c]13cc(cc[c]4%101)C(C)(C)C)C(C)(C)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: 12.6849 ± 0.0008 Å
• b: 20.6181 ± 0.0015 Å
• c: 21.5412 ± 0.0016 Å
• α: 86.109 ± 0.006°
• β: 77.198 ± 0.005°
• γ: 88.575 ± 0.005°
• Cell volume: 5480.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.189
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No