Information card for entry 4066986

Structure parameters

• Formula: C19 H27 N3 Ni
• Calculated formula: C19 H27 N3 Ni
• SMILES: [Ni]12([N](c3ccccc3N1c1ccccc1[N]2(C)C)(C)C)CCC
• Title of publication: Why Are (NN2)Ni Pincer Complexes Active for Alkyl−Alkyl Coupling: β-H Elimination Is Kinetically Accessible but Thermodynamically Uphill
• Authors of publication: Breitenfeld, Jan; Vechorkin, Oleg; Corminboeuf, Clémence; Scopelliti, Rosario; Hu, Xile
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3686
• a: 8.3593 ± 0.0009 Å
• b: 12.7819 ± 0.0008 Å
• c: 16.1523 ± 0.0015 Å
• α: 90°
• β: 92.934 ± 0.009°
• γ: 90°
• Cell volume: 1723.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No