Information card for entry 4086535

Structure parameters

• Formula: C50.72 H73.16 N3 Na Ni O3
• Calculated formula: C50.7155 H73.1459 N3 Na Ni O3
• 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: 19.6839 ± 0.0005 Å
• b: 14.0063 ± 0.0004 Å
• c: 17.9823 ± 0.0005 Å
• α: 90°
• β: 96.439 ± 0.001°
• γ: 90°
• Cell volume: 4926.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No