Information card for entry 4081476

Structure parameters

• Formula: C39 H44 Cl2 N5 O3 P Pd
• Calculated formula: C39 H44 Cl2 N5 O3 P Pd
• SMILES: [Pd](=C(NC1CCCCC1)NNC(=O)c1cc(N(=O)=O)ccc1)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[N]C1CCCCC1.[Cl-]
• 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: 11.134 ± 0.0009 Å
• b: 13.8095 ± 0.0011 Å
• c: 14.0057 ± 0.0019 Å
• α: 103.382 ± 0.005°
• β: 92.886 ± 0.005°
• γ: 112.918 ± 0.003°
• Cell volume: 1905.7 ± 0.3 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: 0.0415
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No