Information card for entry 4086537

Structure parameters

• Formula: C37 H51 N3 Ni O
• Calculated formula: C37 H51 N3 Ni O
• SMILES: [Ni]1(N(C(=CC(=[O]1)/C=C(\Nc1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)([n]1ccccc1)C
• Title of publication: β-Oxo-δ-diimine Nickel Complexes: A Comparison of Tautomeric Active Species in Ethylene Polymerization Catalysis
• Authors of publication: Chiu, Hsin-Chun; Pearce, Adam J.; Dunn, Peter L.; Cramer, Christopher J.; Tonks, Ian A.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2076
• a: 18.1208 ± 0.0008 Å
• b: 8.5678 ± 0.0004 Å
• c: 21.5224 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3341.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No