Information card for entry 4063363

Structure parameters

• Formula: C11 H13 Cl Pd S
• Calculated formula: C11 H13 Cl Pd S
• SMILES: [CH2]1=[CH]2C3CC[S](c4ccccc4)[Pd]123Cl
• Title of publication: Sterically Governed Selectivity in Palladium-Assisted Allylic Alkylation
• Authors of publication: Kleimark, Jonatan; Johansson, Charlotte; Olsson, Susanne; Håkansson, Mikael; Hansson, Sverker; Åkermark, Björn; Norrby, Per-Ola
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 2
• Pages of publication: 230
• a: 7.778 ± 0.0014 Å
• b: 15.665 ± 0.002 Å
• c: 19.09 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2326 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No