Information card for entry 7043209

Structure parameters

• Formula: C42 H39 Cl2 N6 P Pd
• Calculated formula: C42 H39 Cl2 N6 P Pd
• SMILES: [Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)c1nc2c(nc1[n+]1ccn(c1)c1c(cc(C)cc1C)C)cccc2.C(#N)C.N#CC
• Title of publication: Synthesis of Zwitterionic Palladium Complexes and Their Application as Catalysts in Cross-Coupling Reactions of Aryl, Heteroaryl and Benzyl Bromides with Organoboron Reagents in Neat Water
• Authors of publication: Visannagari, Ramakrishna; Nareddula, Dastagiri Reddy
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.3244 ± 0.0004 Å
• b: 15.4366 ± 0.0004 Å
• c: 20.4811 ± 0.0006 Å
• α: 87.426 ± 0.002°
• β: 88.905 ± 0.002°
• γ: 66.105 ± 0.003°
• Cell volume: 3847.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No