Information card for entry 4074760

Structure parameters

• Formula: C33 H47 Cl3 N O2 P Zr
• Calculated formula: C33 H47 Cl3 N O2 P Zr
• SMILES: [Zr]12(Cl)(Cl)(Cl)Oc3c(cc(cc3c3[n]2c(ccc3)c2c(O1)c(cc(c2)C)C(C)(C)C)C)C(C)(C)C.[PH+](CC)(CC)CC
• 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: 12.324 ± 0.003 Å
• b: 17.074 ± 0.003 Å
• c: 17.421 ± 0.004 Å
• α: 90°
• β: 96.72 ± 0.03°
• γ: 90°
• Cell volume: 3640.5 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No