Information card for entry 4106095

Structure parameters

• Formula: C14.5 H17 Cl2 N3 Ni
• Calculated formula: C14.5 H17 Cl2 N3 Ni
• SMILES: [Ni]12(Cl)[NH](c3ccccc3N1c1ccccc1[NH]2C)C.ClCCl
• 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: 9.949 ± 0.0008 Å
• b: 12.5384 ± 0.0019 Å
• c: 14.8903 ± 0.0016 Å
• α: 113.657 ± 0.01°
• β: 91.947 ± 0.007°
• γ: 111.582 ± 0.008°
• Cell volume: 1545.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0822
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2213
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No