Information card for entry 4112726

Structure parameters

• Formula: C16 H14 N3 Ni
• Calculated formula: C16 H14 N3 Ni
• SMILES: [Ni]12([n]3c(cccc3c3cccc[n]23)c2cccc[n]12)C
• Title of publication: Evidence for a NiI Active Species in the Catalytic Cross-Coupling of Alkyl Electrophiles
• Authors of publication: Thomas J. Anderson; Gavin D. Jones; David A. Vicic
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8100 - 8101
• a: 13.8 ± 0.05 Å
• b: 18.43 ± 0.06 Å
• c: 18.41 ± 0.07 Å
• α: 73.6 ± 0.3°
• β: 68.1 ± 0.3°
• γ: 68 ± 0.2°
• Cell volume: 3972 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.349
• Residual factor for significantly intense reflections: 0.1867
• Weighted residual factors for significantly intense reflections: 0.2776
• Weighted residual factors for all reflections included in the refinement: 0.3508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No