Information card for entry 4120479

Structure parameters

• Common name: SGE6-192
• Chemical name: hartwig20
• Formula: C55 H47 Cl Ni O2 P2
• Calculated formula: C55 H47 Cl Ni O2 P2
• SMILES: c1(ccc(cc1)OC)[P](c1ccccc1)(c1ccccc1)[Ni]1(c2ccc3ccccc3c2c2c3ccccc3ccc2[P]1(c1ccccc1)c1ccccc1)Cl.C1CCCO1
• Title of publication: Controlling First-Row Catalysts: Amination of Aryl and Heteroaryl Chlorides and Bromides with Primary Aliphatic Amines Catalyzed by a BINAP-Ligated Single-Component Ni(0) Complex.
• Authors of publication: Ge, Shaozhong; Green, Rebecca A.; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 4
• Pages of publication: 1617 - 1627
• a: 12.0364 ± 0.0005 Å
• b: 12.1697 ± 0.0006 Å
• c: 15.7969 ± 0.0007 Å
• α: 81.811 ± 0.002°
• β: 74.339 ± 0.002°
• γ: 86.193 ± 0.002°
• Cell volume: 2204.35 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No