Information card for entry 4068674

Structure parameters

• Formula: C49 H36 Br6 N2 Zr2
• Calculated formula: C49 H36 Br6 N2 Zr2
• SMILES: [Zr]12345([Br][Zr]6789([Br]1)(Br)(Br)[cH]1[c]6(n6c%10ccccc%10c%10ccccc6%10)[cH]7[c]69cccc[c]816)(Br)(Br)[cH]1[c]2(n2c6ccccc6c6ccccc26)[cH]3[c]25[c]41cccc2.c1(ccccc1)C
• 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: 13.1169 ± 0.001 Å
• b: 13.1467 ± 0.001 Å
• c: 14.7162 ± 0.0011 Å
• α: 105.414 ± 0.001°
• β: 111.815 ± 0.001°
• γ: 93.787 ± 0.002°
• Cell volume: 2232.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No