Information card for entry 4088332

Structure parameters

• Formula: C22 H39 Cl2 N2 O P Pd S
• Calculated formula: C22 H39 Cl2 N2 O P Pd S
• SMILES: [Pd]1(=C2N([P]1(C(C)(C)C)C(C)(C)C)CCN2c1c(cc(cc1C)C)C)(Cl)Cl.S(=O)(C)C
• Title of publication: Chelate Palladium(II) Complexes with Saturated N-Phosphanyl-N-Heterocyclic Carbene Ligands: Synthesis and Catalysis
• Authors of publication: Marchenko, Anatoliy; Koidan, Georgyi; Hurieva, Anastasiia N.; Vlasenko, Yurii; Kostyuk, Aleksandr; Biffis, Andrea
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 5
• Pages of publication: 762
• a: 7.5755 ± 0.0002 Å
• b: 29.6946 ± 0.0007 Å
• c: 12.1841 ± 0.0003 Å
• α: 90°
• β: 101.266 ± 0.001°
• γ: 90°
• Cell volume: 2688.02 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections included in the refinement: 0.0342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No