Information card for entry 7151331

Structure parameters

• Formula: C50 H40 Br F3 O2 P2 Pd S
• Calculated formula: C50 H40 Br F3 O2 P2 Pd S
• Title of publication: Insights into the mechanism of the site-selective sequential palladium-catalyzed cross-coupling reactions of dibromothiophenes/dibromothiazoles and arylboronic acids. Synthesis of PPARbeta/delta agonists.
• Authors of publication: Pereira, Raquel; Furst, Audrey; Iglesias, Beatriz; Germain, Pierre; Gronemeyer, Hinrich; de Lera, Angel R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 24
• Pages of publication: 4514 - 4525
• a: 21.459 ± 0.003 Å
• b: 11.2009 ± 0.0016 Å
• c: 22.854 ± 0.003 Å
• α: 90°
• β: 102.583 ± 0.004°
• γ: 90°
• Cell volume: 5361.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1949
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No