Information card for entry 4333703

Structure parameters

• Formula: C93 H84 Cl Li N2 Ni O5 P4
• Calculated formula: C93 H84 Cl Li N2 Ni O5 P4
• SMILES: [Ni]12(=[N](c3c(C4=[N]1[C@@H](CO4)CC(C)C)cccc3)[C@@H](c1ccccc21)C)Cl.P(c1ccccc1)(c1ccccc1)(c1ccccc1)=[O][Li]([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Unexpected Formation of Chiral Pincer CNN Nickel Complexes with β-Diketiminato Type Ligands via C-H Activation: Synthesis, Properties, Structures, and Computational Studies
• Authors of publication: Zhengliang Lu; Srinivas Abbina; Jared R. Sabin; Victor N. Nemykin; Guodong Du
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1454 - 1465
• a: 11.4071 ± 0.0003 Å
• b: 20.7893 ± 0.0007 Å
• c: 33.113 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7852.6 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9568
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No