Information card for entry 7226115

Structure parameters

• Formula: C27 H23 Cl3 N O P Pd S
• Calculated formula: C27 H23 Cl3 N O P Pd S
• SMILES: [Pd]12([C@@H](C(=O)c3cccc[n]13)[C@H](c1ccccc1)P(c1ccccc1)(c1ccccc1)=[S]2)Cl.C(Cl)Cl
• Title of publication: Efficient and Stereo-selective Synthesis of Monomeric and Bi-metallic Pincer Complexes Containing Pd-bonded Stereogenic Carbons
• Authors of publication: Tay, Wee Shan; Yang, Xiangyuan; Li, Yongxin; Pullarkat, Sumod A.; Leung, Pak-Hing
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.7127 ± 0.0005 Å
• b: 11.5076 ± 0.0006 Å
• c: 12.7323 ± 0.0006 Å
• α: 90°
• β: 105.963 ± 0.004°
• γ: 90°
• Cell volume: 1368.21 ± 0.12 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No