Information card for entry 4082119

Structure parameters

• Formula: C42 H43 Hf N P
• Calculated formula: C42 H43 Hf N P
• SMILES: [Hf]1([NH](c2ccccc2[P]1(c1ccccc1)c1ccccc1)C(C)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: 9.6432 ± 0.0003 Å
• b: 9.7798 ± 0.0003 Å
• c: 19.0879 ± 0.0005 Å
• α: 98.389 ± 0.001°
• β: 103.184 ± 0.001°
• γ: 95.382 ± 0.001°
• Cell volume: 1718.8 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0156
• Residual factor for significantly intense reflections: 0.0146
• Weighted residual factors for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.0362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No