Information card for entry 4515603

Structure parameters

• Formula: C110 H136 Cl3 N9 Ni3
• Calculated formula: C110 H136 Cl3 N9 Ni3
• Title of publication: Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Nonradical Ni(0)/Ni(II) Pathway
• Authors of publication: Rull, Silvia G.; Funes-Ardoiz, Ignacio; Maya, Celia; Maseras, Feliu; Fructos, Manuel R.; Belderrain, Tomás R.; Nicasio, M. Carmen
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3733
• a: 26.6781 ± 0.0011 Å
• b: 16.5463 ± 0.0007 Å
• c: 22.7174 ± 0.0009 Å
• α: 90°
• β: 90.462 ± 0.002°
• γ: 90°
• Cell volume: 10027.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No