Information card for entry 7713573

Structure parameters

• Formula: C39 H47 Cl4 N3 O2 Pd S
• Calculated formula: C39.0076 H47.009 Cl4.0004 N3.0006 O2.0004 Pd1.0002 S1.0002
• Title of publication: New class of RSO2-NHC ligands and Pd/RSO2-NHC complexes with tailored electronic properties and high performance in catalytic C-C and C-N bonds formation
• Authors of publication: Pasyukov, Dmitry; Shevchenko, Maxim; Astakhov, Alexander Vladimirovich; Minyaev, Mikhail Evgenevich; Zhang, Yu; Chernyshev, Victor; Ananikov, Valentine P.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 11.69119 ± 0.00014 Å
• b: 19.42369 ± 0.00017 Å
• c: 18.9969 ± 0.0002 Å
• α: 90°
• β: 107.429 ± 0.0013°
• γ: 90°
• Cell volume: 4115.87 ± 0.08 ų
• Cell temperature: 99.98 ± 0.17 K
• Ambient diffraction temperature: 99.98 ± 0.17 K
• Number of distinct elements: 7
• 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: 0.0323
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No