Information card for entry 7151329

Structure parameters

• Formula: C42 H34 Br2 Cl3 N O2 P2 Pd S
• Calculated formula: C42 H34 Br2 Cl3 N O2 P2 Pd S
• SMILES: [Pd](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1sc(c(Br)n1)C(=O)OC.ClC(Cl)Cl
• 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: 11.6242 ± 0.0008 Å
• b: 11.8469 ± 0.0009 Å
• c: 16.614 ± 0.0013 Å
• α: 90.399 ± 0.001°
• β: 105.424 ± 0.002°
• γ: 98.501 ± 0.001°
• Cell volume: 2178.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No