Information card for entry 4082118

Structure parameters

• Formula: C43 H42 N P Zr
• Calculated formula: C43 H42 N P Zr
• SMILES: [Zr]1(N2C(CCc3cccc([P]1(c1ccccc1)c1ccccc1)c23)C)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Preparation of Phosphine-Amido Hafnium and Zirconium Complexes for Olefin Polymerization
• Authors of publication: Jun, Sung Hae; Park, Ji Hae; Lee, Chun Sun; Park, Seong Yeon; Go, Min Jeong; Lee, Junseong; Lee, Bun Yeoul
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7357
• a: 15.0515 ± 0.0004 Å
• b: 13.2544 ± 0.0004 Å
• c: 19.1998 ± 0.0005 Å
• α: 90°
• β: 107.255 ± 0.002°
• γ: 90°
• Cell volume: 3657.95 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No