Information card for entry 1550592

Structure parameters

• Formula: C94 H104 Br2 N8 Ni2 O
• Calculated formula: C94 H104 Br2 N8 Ni2 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: 12.62 ± 0.003 Å
• b: 16.578 ± 0.003 Å
• c: 20.317 ± 0.004 Å
• α: 77.4 ± 0.006°
• β: 84.597 ± 0.006°
• γ: 86.947 ± 0.008°
• Cell volume: 4127.5 ± 1.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No