Information card for entry 4065972

Structure parameters

• Formula: C33 H34 Cl3 N2 O2 P Pd
• Calculated formula: C33 H34 Cl3 N2 O2 P Pd
• SMILES: c1([P]2([Pd]3(c4c(O2)cccc4C2=[N]3[C@@H](C(C)(C)C)CN2c2ccc(cc2)OC)Cl)c2ccccc2)ccccc1.C(Cl)Cl
• Title of publication: Unsymmetrical Chiral PCN Pincer Palladium(II) and Nickel(II) Complexes of (Imidazolinyl)aryl Phosphinite Ligands: Synthesis via Ligand C−H Activation, Crystal Structures, and Catalytic Studies
• Authors of publication: Zhang, Ben-Shang; Wang, Wei; Shao, Dan-Dan; Hao, Xin-Qi; Gong, Jun-Fang; Song, Mao-Ping
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2579
• a: 9.918 ± 0.002 Å
• b: 14.418 ± 0.003 Å
• c: 23.256 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3325.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No