Information card for entry 4106102

Structure parameters

• Formula: C22 H26 Cl N3 Ni
• Calculated formula: C22 H26 Cl N3 Ni
• SMILES: [Ni]1(Cl)(N(c2ccccc2C)c2ccccc2[N]1(C)C)[n]1c(cc(cc1)C)C
• Title of publication: A Structure-Activity Study of Ni-Catalyzed Alkyl-Alkyl Kumada Coupling. Improved Catalysts for Coupling of Secondary Alkyl Halides
• Authors of publication: Peng Ren; Oleg Vechorkin; Kim von Allmen; Rosario Scopelliti; Xile Hu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7084 - 7095
• a: 11.049 ± 0.003 Å
• b: 27.593 ± 0.003 Å
• c: 13.867 ± 0.003 Å
• α: 90°
• β: 92.802 ± 0.015°
• γ: 90°
• Cell volume: 4222.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No