Information card for entry 4064811

Structure parameters

• Formula: C31 H31 Cl N3 Ni P
• Calculated formula: C31 H31 Cl N3 Ni P
• SMILES: [Ni]12(c3c(N[P]1(c1ccccc1)c1ccccc1)cccc3C1=[N]2[C@H](CN1c1ccc(cc1)C)C(C)C)Cl
• Title of publication: Unsymmetrical Chiral PCN Pincer Palladium(II) and Nickel(II) Complexes with Aryl-Based Aminophosphine‒Imidazoline Ligands: Synthesis via Aryl C‒H Activation and Asymmetric Addition of Diarylphosphines to Enones
• Authors of publication: Yang, Ming-Jun; Liu, Yan-Jing; Gong, Jun-Fang; Song, Mao-Ping
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 14
• Pages of publication: 3793
• a: 10.3071 ± 0.0015 Å
• b: 13.747 ± 0.002 Å
• c: 20.087 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2846.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0547
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No