Information card for entry 4074761

Structure parameters

• Formula: C54 H62 N2 O4 Zr
• Calculated formula: C54 H62 N2 O4 Zr
• SMILES: c12c(cc(cc1c1[n]3[Zr]45(O2)([n]2c(c6c(c(cc(c6)C)C(C)(C)C)O4)cccc2c2c(c(cc(c2)C)C(C)(C)C)O5)Oc2c(cc(cc2c3ccc1)C)C(C)(C)C)C)C(C)(C)C
• 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: 18.376 ± 0.003 Å
• b: 18.376 ± 0.003 Å
• c: 29.187 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9856 ± 3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No