Information card for entry 4066092

Structure parameters

• Formula: C43 H48
• Calculated formula: C43 H48
• SMILES: C(C1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc12)(C1=CCC(=C1)C(C)(C)C)(c1ccccc1)c1ccccc1
• 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: 11.9603 ± 0.0003 Å
• b: 15.9036 ± 0.0007 Å
• c: 18.0774 ± 0.0007 Å
• α: 90°
• β: 94.048 ± 0.002°
• γ: 90°
• Cell volume: 3430 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.1313
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No