Information card for entry 4106096

Structure parameters

• Formula: C18 H24 Cl N3 Ni
• Calculated formula: C18 H24 Cl N3 Ni
• SMILES: [Ni]12(Cl)[NH](c3ccccc3N1c1ccccc1[NH]2C(C)C)C(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: 25.079 ± 0.005 Å
• b: 8.783 ± 0.0018 Å
• c: 16.494 ± 0.003 Å
• α: 90°
• β: 101.76 ± 0.03°
• γ: 90°
• Cell volume: 3556.9 ± 1.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No