Information card for entry 4512584

Structure parameters

• Formula: C12 H20 Cl N3 Ni
• Calculated formula: C12 H20 Cl N3 Ni
• SMILES: [Ni]12(Cl)[N](C)(C)c3ccccc3N1CC[N]2(C)C
• Title of publication: Nickel-Catalyzed Direct Alkylation of Terminal Alkynes at Room Temperature: A Hemilabile Pincer Ligand Enhances Catalytic Activity
• Authors of publication: Pérez García, Pablo M.; Ren, Peng; Scopelliti, Rosario; Hu, Xile
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 1164
• a: 16.1973 ± 0.0014 Å
• b: 9.2551 ± 0.0007 Å
• c: 18.251 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2736 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No