Information card for entry 4082120

Structure parameters

• Formula: C40 H38 N P Zr
• Calculated formula: C40 H38 N P Zr
• SMILES: [Zr]1([P](c2ccccc2N1C)(c1ccccc1)c1ccccc1)(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: 20.7909 ± 0.0007 Å
• b: 16.4425 ± 0.0006 Å
• c: 19.2378 ± 0.0006 Å
• α: 90°
• β: 99.69 ± 0.002°
• γ: 90°
• Cell volume: 6482.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0833
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No