Information card for entry 4082565

Structure parameters

• Formula: C24.5 H18 Cl2 N2 O Pd
• Calculated formula: C24.5 H18 Cl2 N2 O Pd
• SMILES: [Pd]12([N]3=C(c4[n]1c(c1c5c2cccc5ccc1)ccc4)OC[C@@H]3c1ccccc1)Cl.ClCCl
• Title of publication: Chiral CNN Pincer Palladium(II) Complexes with 2-Aryl-6-(oxazolinyl)pyridine Ligands: Synthesis, Characterization, and Application to Enantioselective Allylation of Isatins and Suzuki‒Miyaura Coupling Reaction
• Authors of publication: Wang, Tao; Hao, Xin-Qi; Huang, Juan-Juan; Wang, Kai; Gong, Jun-Fang; Song, Mao-Ping
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 194
• a: 12.804 ± 0.0004 Å
• b: 13.5812 ± 0.0004 Å
• c: 24.3928 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4241.8 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0702
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No