Information card for entry 7033765

Structure parameters

• Formula: C18 H32 Cl2 N4 Zr
• Calculated formula: C18 H32 Cl2 N4 Zr
• SMILES: [Zr]1(Cl)(Cl)(N2[C@H](C)CCc3c2c2N1[C@@H](CCc2cc3)C)([NH](C)C)[NH](C)C
• 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: 9.912 ± 0.002 Å
• b: 17.585 ± 0.004 Å
• c: 13.398 ± 0.003 Å
• α: 90°
• β: 110.178 ± 0.003°
• γ: 90°
• Cell volume: 2192 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No