Information card for entry 7005978

Structure parameters

• Formula: C25 H33 O6 P Pd S
• Calculated formula: C25 H33 O6 P Pd S
• SMILES: [Pd]123([P](c4c(OC)cccc4)(c4c(OC)cccc4)CCS(=O)(=O)O1)[CH]1CC[C@@H](OC)[C@H]3CC[CH]2=1.[Pd]123([P](c4c(OC)cccc4)(c4c(OC)cccc4)CCS(=O)(=O)O1)[CH]1CC[C@H](OC)[C@@H]3CC[CH]2=1
• Title of publication: New alkyl derivatives phosphine sulfonate (P-O) ligands. Catalytic activity in Pd-catalysed Suzuki-Miyaura reactions in water.
• Authors of publication: García Suárez, Eduardo J; Ruiz, Aurora; Castillón, Sergio; Oberhauser, Werner; Bianchini, Claudio; Claver, Carmen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 27
• Pages of publication: 2859 - 2861
• a: 9.4428 ± 0.0003 Å
• b: 14.853 ± 0.0005 Å
• c: 17.7593 ± 0.0006 Å
• α: 90°
• β: 100.595 ± 0.001°
• γ: 90°
• Cell volume: 2448.35 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No