Information card for entry 4066093

Structure parameters

• Formula: C45 H52 Cl2
• Calculated formula: C45 H52 Cl2
• SMILES: C1(c2ccc(C(C)(C)C)cc2c2c1ccc(C(C)(C)C)c2)C(c1ccccc1)(c1ccccc1)C1=C(C)CC(=C1)C(C)(C)C.C(Cl)Cl
• 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: 12.245 ± 0.0006 Å
• b: 12.878 ± 0.0006 Å
• c: 15.5643 ± 0.0008 Å
• α: 72.493 ± 0.002°
• β: 73.819 ± 0.003°
• γ: 62.554 ± 0.002°
• Cell volume: 2048.59 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No