Information card for entry 7129224

Structure parameters

• Formula: C11 H14 Cl F6 N6 O2 P Pd
• Calculated formula: C11 H14 Cl F6 N6 O2 P Pd
• SMILES: [Pd]1(=C2N(c3nc(OC)nc(OC)[n]13)C=CN2C)(Cl)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Triazine-wingtips accelerated NHC-Pd catalysed carbonylative Sonogashira cross-coupling reaction
• Authors of publication: Zhang, Kan; Yao, Yanxiu; Sun, Winjin; Wen, Rui; Wang, Yanyan; Sun, Huaming; Zhang, Wei-Qiang; Zhang, Guofang; Gao, Ziwei
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 7.8588 ± 0.001 Å
• b: 23.213 ± 0.003 Å
• c: 10.2891 ± 0.0013 Å
• α: 90°
• β: 103.435 ± 0.004°
• γ: 90°
• Cell volume: 1825.6 ± 0.4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 8
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No