Information card for entry 4069875

Structure parameters

• Formula: C39 H39 Cl2 N O Zr
• Calculated formula: C39 H39 Cl2 N O Zr
• SMILES: [Zr]12(Oc3c(c4[n]1c(c1c2c(Cl)ccc1Cl)ccc4)cc(cc3C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Indirect Substituent Effects upon the Olefin Polymerization Reactivity of Titanium(IV) Chelating σ-Aryl Catalysts
• Authors of publication: Tam, Ka-Ho; Chan, Michael C. W.; Kaneyoshi, Hiromu; Makio, Haruyuki; Zhu, Nianyong
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 5877
• a: 9.729 ± 0.002 Å
• b: 12.931 ± 0.003 Å
• c: 14.415 ± 0.003 Å
• α: 96.99 ± 0.03°
• β: 96.97 ± 0.03°
• γ: 102.11 ± 0.03°
• Cell volume: 1739.7 ± 0.7 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No