Information card for entry 1550589

Structure parameters

• Formula: C45 H61 Cl N4 Ni O2
• Calculated formula: C45 H60 Cl N4 Ni O2
• SMILES: [Ni]1(Cl)([n]2ccccc2c2[n]1cccc2)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1.O1CCCC1
• 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: 13.217 ± 0.007 Å
• b: 20.737 ± 0.01 Å
• c: 16.3 ± 0.009 Å
• α: 90°
• β: 112.083 ± 0.009°
• γ: 90°
• Cell volume: 4140 ± 4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2715
• Weighted residual factors for all reflections included in the refinement: 0.2948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No