Information card for entry 4078547

Structure parameters

• Formula: C45 H50 Cl3 N Si Zr
• Calculated formula: C45 H50 Cl3 N Si Zr
• SMILES: [Zr]123456789(Cl)(NC(C)(C)C)[c]%10([Si](C)([c]%115[c]6([cH]7[c]58[c]9%11cc6c(c5c5ccccc5)CCC6)C)C)[c]1([cH]2[c]13[c]4%10cc2c(c1c1ccccc1)CCC2)C.C(Cl)Cl
• Title of publication: Novel Effective Racemoselective Method for the Synthesis ofansa-Zirconocenes and Its Use for the Preparation ofC2-Symmetric Complexes Based on 2-Methyl-4-aryltetrahydro(s)indacene as Catalysts for Isotactic Propylene Polymerization and Ethylene‒Propylene Copolymerization
• Authors of publication: Nifant’ev, Ilya E.; Ivchenko, Pavel V.; Bagrov, Vladimir V.; Churakov, Andrei V.; Chevalier, Reynald
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 4340
• a: 18.1387 ± 0.0009 Å
• b: 9.1186 ± 0.0005 Å
• c: 24.6022 ± 0.0012 Å
• α: 90°
• β: 95.529 ± 0.001°
• γ: 90°
• Cell volume: 4050.3 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No