Information card for entry 4107971

Structure parameters

• Formula: C16 H20 I N3 Ni
• Calculated formula: C16 H20 I N3 Ni
• SMILES: I[Ni]12[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: 9.5968 ± 0.0003 Å
• b: 17.1226 ± 0.0004 Å
• c: 10.9594 ± 0.0003 Å
• α: 90°
• β: 112.874 ± 0.004°
• γ: 90°
• Cell volume: 1659.26 ± 0.09 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0306
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No