Information card for entry 1550595

Structure parameters

• Formula: C57 H69 N5 Ni O
• Calculated formula: C58 H69 N5 Ni O
• Title of publication: Ni(I)-Ni(III) Cycle in Buchwald-Hartwig Amination of Aryl Bromide Mediated by NHC-ligated Ni(I) Complexes
• Authors of publication: Inatomi, Takahiro; Fukahori, Yukino; Yamada, Yuji; Ishikawa, Ryuta; Kanegawa, Shinji; Koga, Yuji; Matsubara, Kouki
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 12.662 ± 0.005 Å
• b: 12.701 ± 0.005 Å
• c: 16.94 ± 0.006 Å
• α: 72.52 ± 0.013°
• β: 78.286 ± 0.013°
• γ: 84.831 ± 0.013°
• Cell volume: 2543.1 ± 1.7 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No