Information card for entry 7113447

Structure parameters

• Formula: C60 H52 N4 Ni O2
• Calculated formula: C60 H52 N4 Ni O2
• SMILES: [Ni]123(Oc4c(C=[N]2c2ccccc2)cccc4c2c4ccccc4cc4ccccc24)(Oc2c(C=[N]1c1ccccc1)cccc2c1c2ccccc2cc2ccccc12)[N](CC[N]3(C)C)(C)C
• Title of publication: Synthesis of neutral nickel catalysts for ethylene polymerization ‒ the influence of ligand size on catalyst stability
• Authors of publication: Connor, Eric F.; Younkin, Todd R.; Henderson, Jason I.; Waltman, Andrew W.; Grubbs, Robert H.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 18
• Pages of publication: 2272 - 2273
• a: 17.8013 ± 0.0006 Å
• b: 19.2789 ± 0.0006 Å
• c: 27.0247 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9274.6 ± 0.5 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104794
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No