Information card for entry 1513550

Structure parameters

• Formula: C34 H30 F6 O6 Pd2 S2
• Calculated formula: C34 H30 F6 O6 Pd2 S2
• SMILES: [Pd]12(OC(C(F)(F)F)=[O][Pd]3([S](=O)(c4ccc(cc4)C)CCc4ccccc34)OC(=[O]1)C(F)(F)F)[S](=O)(c1ccc(cc1)C)CCc1ccccc21
• Title of publication: Palladium(II)-catalyzed ortho-olefination of arenes applying sulfoxides as remote directing groups.
• Authors of publication: Wang, Binjie; Shen, Chuang; Yao, Jinzhong; Yin, Hong; Zhang, Yuhong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 46 - 49
• a: 11.4942 ± 0.0005 Å
• b: 18.5575 ± 0.0006 Å
• c: 16.2678 ± 0.0008 Å
• α: 90°
• β: 97.687 ± 0.004°
• γ: 90°
• Cell volume: 3438.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No