Information card for entry 4107968

Structure parameters

• Formula: C16 H20 Cl N3 Ni
• Calculated formula: C16 H20 Cl N3 Ni
• SMILES: [Ni]12(Cl)[N](c3ccccc3N1c1ccccc1[N]2(C)C)(C)C
• Title of publication: Nickel Complexes of a Pincer NN2 Ligand: Multiple Carbon-Chloride Activation of CH2Cl2 and CHCl3 Leads to Selective Carbon-Carbon Bond Formation
• Authors of publication: Zsolt Csok; Oleg Vechorkin; Seth B. Harkins; Rosario Scopelliti; Xile Hu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8156 - 8157
• a: 31.1523 ± 0.0006 Å
• b: 9.2463 ± 0.0002 Å
• c: 11.0586 ± 0.0002 Å
• α: 90°
• β: 100.598 ± 0.002°
• γ: 90°
• Cell volume: 3131.02 ± 0.11 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No