Information card for entry 7033768

Structure parameters

• Formula: C44 H56 Hf N2
• Calculated formula: C44 H56 Hf N2
• SMILES: [Hf]1([n]2c(ccc3c2c2N1[C@@H](CCc2cc3)C(C)C)C(C)C)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.C(CC)CC
• Title of publication: Preparation of octahydro- and tetrahydro-[1,10]phenanthroline zirconium and hafnium complexes for olefin polymerization.
• Authors of publication: Hwang, Eun Yeong; Park, Geun Ho; Lee, Chun Sun; Kang, Yi Young; Lee, Junseong; Lee, Bun Yeoul
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 3845 - 3855
• a: 10.362 ± 0.002 Å
• b: 13.598 ± 0.003 Å
• c: 28.407 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4002.6 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No