Information card for entry 4081474

Structure parameters

• Formula: C20 H30 Cl2 N4 O2 Pd S
• Calculated formula: C20 H30 Cl2 N4 O2 Pd S
• SMILES: [Pd](=C(NC1CCCCC1)NNS(=O)(=O)c1ccccc1)(Cl)(Cl)C#[N]C1CCCCC1
• Title of publication: ADC-Based Palladium Catalysts for Aqueous Suzuki‒Miyaura Cross-Coupling Exhibit Greater Activity than the Most Advantageous Catalytic Systems
• Authors of publication: Kinzhalov, Mikhail A.; Luzyanin, Konstantin V.; Boyarskiy, Vadim P.; Haukka, Matti; Kukushkin, Vadim Yu.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 5212
• a: 9.8749 ± 0.0003 Å
• b: 10.5459 ± 0.0003 Å
• c: 12.6529 ± 0.0004 Å
• α: 105.097 ± 0.002°
• β: 105.81 ± 0.002°
• γ: 90.071 ± 0.002°
• Cell volume: 1220.36 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No