Information card for entry 4088344

Structure parameters

• Formula: C17 H29 Cl N O P Pd
• Calculated formula: C17 H29 Cl N O P Pd
• SMILES: [Pd]12(Cl)[P](Oc3c2c(ccc3)C[N]1(CC)CC)(C(C)C)C(C)C
• 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: 20.8926 ± 0.0008 Å
• b: 8.161 ± 0.0003 Å
• c: 11.7355 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2000.96 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No