Information card for entry 1506304

Structure parameters

• Formula: C22 H18 F6 N4 O8 Pd2 S2
• Calculated formula: C22 H18 F6 N4 O8 Pd2 S2
• SMILES: [Pd]12([n]3c(c4[n]2cccc4)cccc3)[OH][Pd]2([n]3c(c4[n]2cccc4)cccc3)([OH]1).S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Cationic palladium(II)-catalyzed addition of arylboronic acids to nitriles. One-step synthesis of benzofurans from phenoxyacetonitriles.
• Authors of publication: Zhao, Baowei; Lu, Xiyan
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 26
• Pages of publication: 5987 - 5990
• a: 7.7003 ± 0.0009 Å
• b: 12.9161 ± 0.0015 Å
• c: 14.763 ± 0.0017 Å
• α: 87.536 ± 0.002°
• β: 84.658 ± 0.002°
• γ: 74.544 ± 0.002°
• Cell volume: 1408.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No