Information card for entry 4074758

Structure parameters

• Formula: C41 H39 Cl2 D6 N O3 Zr
• Calculated formula: C41 H45 Cl2 N O3 Zr
• SMILES: [Zr]12(Cl)(Cl)(Oc3c(cc(cc3c3[n]2c(ccc3)c2c(O1)c(cc(c2)C)C(C)(C)C)C)C(C)(C)C)[O]=C(C)c1ccccc1.c1ccccc1
• Title of publication: Synthesis, Structures, and Olefin Polymerization Characteristics of Group 4 Catalysts [Zr{(OAr)2py}Cl2(D)] (D = O-Donors, Cl[HPR3]) Supported by Tridentate Pyridine-2,6-bis(aryloxide) Ligands
• Authors of publication: Chan, Michael C. W.; Tam, Ka-Ho; Zhu, Nianyong; Chiu, Pauline; Matsui, Shigekazu
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 785
• a: 15.432 ± 0.003 Å
• b: 16.281 ± 0.003 Å
• c: 17.126 ± 0.003 Å
• α: 90°
• β: 115.36 ± 0.03°
• γ: 90°
• Cell volume: 3888.2 ± 1.6 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 7
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No