Information card for entry 1520715

Structure parameters

• Chemical name: racemic L1
• Formula: C28 H28 N2 O4 S4
• Calculated formula: C28 H28 N2 O4 S4
• Title of publication: Palladium-catalyzed direct β-arylation of ketones with diaryliodonium salts: a stoichiometric heavy metal-free and user-friendly approach
• Authors of publication: Huang, Zhongxing; Sam, Quynh P.; Dong, Guangbin
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5491
• a: 15.181 ± 0.006 Å
• b: 15.559 ± 0.005 Å
• c: 23.696 ± 0.007 Å
• α: 90°
• β: 105.016 ± 0.018°
• γ: 90°
• Cell volume: 5406 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No