Information card for entry 4063364

Structure parameters

• Formula: C12 H15 Cl Pd S
• Calculated formula: C12 H15 Cl Pd S
• SMILES: [CH2]1=[CH]2C3CCC[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: 9.25 ± 0.002 Å
• b: 9.137 ± 0.002 Å
• c: 15.844 ± 0.004 Å
• α: 90°
• β: 102.702 ± 0.009°
• γ: 90°
• Cell volume: 1306.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No