Information card for entry 4333700

Structure parameters

• Formula: C39 H39 N2 Ni O P
• Calculated formula: C39 H39 N2 Ni O P
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[N]3=C(OC[C@@H]3[C@@H](C)CC)c3ccccc3N2c2c(C1)cccc2C
• 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: 9.7903 ± 0.0002 Å
• b: 15.3617 ± 0.0004 Å
• c: 21.5085 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3234.8 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9724
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No