Information card for entry 1550594

Structure parameters

• Formula: C46 H46 N3 Ni
• Calculated formula: C46 H46 N3 Ni
• 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: 29.913 ± 0.004 Å
• b: 13.087 ± 0.0011 Å
• c: 20.428 ± 0.002 Å
• α: 90°
• β: 99.079 ± 0.005°
• γ: 90°
• Cell volume: 7896.8 ± 1.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No