Information card for entry 4516729

Structure parameters

• Formula: C18 H42 Cl3 N O Pd S
• Calculated formula: C18 H42 Cl3 N O Pd S
• SMILES: [Pd](Cl)(Cl)(Cl)[S](=O)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Cross-Coupling Catalysis by an Anionic Palladium Complex
• Authors of publication: Schroeter, Felix; Soellner, Johannes; Strassner, Thomas
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 3004
• a: 9.133 ± 0.004 Å
• b: 21.693 ± 0.002 Å
• c: 12.682 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2512.6 ± 1.5 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No