Information card for entry 4106098

Structure parameters

• Formula: C38 H36 Cl N2 Ni P
• Calculated formula: C38 H36 Cl N2 Ni P
• SMILES: [Ni]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N](c2ccccc2N1c1ccccc1)(C)C.c1ccccc1
• 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: 14.755 ± 0.003 Å
• b: 10.848 ± 0.002 Å
• c: 20.482 ± 0.004 Å
• α: 90°
• β: 95.92 ± 0.03°
• γ: 90°
• Cell volume: 3260.9 ± 1.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0739
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No