Information card for entry 7022153

Structure parameters

• Formula: C51 H48 Hf N2
• Calculated formula: C51 H48 Hf N2
• SMILES: [Hf]12([n]3c(c4c2ccc2ccccc42)ccc2cccc(N1c1c(cccc1C(C)C)C(C)C)c32)(Cc1ccccc1)Cc1ccccc1.c1ccccc1
• Title of publication: Zirconium and hafnium complexes based on 2-aryl-8-arylaminoquinoline ligands: synthesis, molecular structure, and catalytic performance in ethylene copolymerization.
• Authors of publication: Nifant'ev, Ilya E.; Ivchenko, Pavel V.; Bagrov, Vladimir V.; Nagy, Sandor M.; Winslow, Linda N.; Merrick-Mack, Jean A; Mihan, Shahram; Churakov, Andrei V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1501 - 1511
• a: 13.693 ± 0.004 Å
• b: 16.488 ± 0.005 Å
• c: 17.561 ± 0.006 Å
• α: 90°
• β: 99.135 ± 0.006°
• γ: 90°
• Cell volume: 3914 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No