Information card for entry 4088343

Structure parameters

• Formula: C24 H33 N2 O P Pd S
• Calculated formula: C24 H33 N2 O P Pd S
• Title of publication: Mechanistic Insights into Pincer-Ligated Palladium-Catalyzed Arylation of Azoles with Aryl Iodides: Evidence of a PdII‒PdIV‒PdII Pathway
• Authors of publication: Khake, Shrikant M.; Jagtap, Rahul A.; Dangat, Yuvraj B.; Gonnade, Rajesh G.; Vanka, Kumar; Punji, Benudhar
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 6
• Pages of publication: 875
• a: 16.2191 ± 0.0007 Å
• b: 12.0992 ± 0.0006 Å
• c: 25.0235 ± 0.0011 Å
• α: 90°
• β: 98.253 ± 0.002°
• γ: 90°
• Cell volume: 4859.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No