Information card for entry 1507297

Structure parameters

• Common name: NR86
• Formula: C44 H37 Br Cl2 D2 O P2 Pd S
• Calculated formula: C44 H39 Br Cl2 O P2 Pd S
• SMILES: [Pd](CS(=O)c1ccccc1)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Unprecedented palladium-catalyzed cross-coupling reaction of alpha-bromo sulfoxides with boronic acids.
• Authors of publication: Rodríguez, Nuria; Cuenca, Ana; Ramírez de Arellano, Carmen; Medio-Simón, Mercedes; Asensio, Gregorio
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1705 - 1708
• a: 12.171 ± 0.002 Å
• b: 12.483 ± 0.003 Å
• c: 15.933 ± 0.003 Å
• α: 93.98 ± 0.03°
• β: 101.23 ± 0.03°
• γ: 118.61 ± 0.03°
• Cell volume: 2046.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0996
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No