Information card for entry 1548615

Structure parameters

• Formula: C35.5 H61 Li Ni O8.25
• Calculated formula: C35.5 H61 Li Ni O8.25
• SMILES: [Ni]123(CC=CCC[CH]3=[CH]2C1)c1c(cccc1C)C.[Li]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1.O1CCCC1.CCCCC
• Title of publication: Nickel-catalyzed coupling reaction of alkyl halides with aryl Grignard reagents in the presence of 1,3-butadiene: mechanistic studies of four-component coupling and competing cross-coupling reactions.
• Authors of publication: Iwasaki, Takanori; Fukuoka, Asuka; Yokoyama, Wataru; Min, Xin; Hisaki, Ichiro; Yang, Tao; Ehara, Masahiro; Kuniyasu, Hitoshi; Kambe, Nobuaki
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2195 - 2211
• a: 11.4664 ± 0.0002 Å
• b: 24.2697 ± 0.0004 Å
• c: 28.3765 ± 0.0005 Å
• α: 67.455 ± 0.0007°
• β: 88.576 ± 0.0007°
• γ: 85.754 ± 0.0007°
• Cell volume: 7273.2 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 all reflections: 0.1745
• Residual factor for significantly intense reflections: 0.1017
• Weighted residual factors for significantly intense reflections: 0.2986
• Weighted residual factors for all reflections included in the refinement: 0.3607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No