Information card for entry 4068672

Structure parameters

• Formula: C38 H32 Cl2 N2 Zr
• Calculated formula: C38 H32 Cl2 N2 Zr
• SMILES: [Zr]12345678([cH]9[c]1([cH]3[c]17cccc[c]591)n1c(c(c3ccccc13)C)C)([cH]1[c]2([cH]4[c]28[c]61cccc2)n1c(c(c2ccccc12)C)C)(Cl)Cl
• Title of publication: Group 4 Metallocenes Bearing η5-2-(N-Azolyl)indenyl Ligands: Synthesis, Structure Characterization, and Olefin Polymerization Catalysis
• Authors of publication: Lebedev, Artem Y.; Izmer, Vyatcheslav V.; Asachenko, Andrey F.; Tzarev, Alexey A.; Uborsky, Dmitry V.; Homutova, Yuliya A.; Shperber, Elizar R.; Canich, Jo Ann M.; Voskoboynikov, Alexander Z.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1800
• a: 16.3 ± 0.003 Å
• b: 16.149 ± 0.003 Å
• c: 11.73 ± 0.002 Å
• α: 90°
• β: 106.91 ± 0.03°
• γ: 90°
• Cell volume: 2954.2 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No