Information card for entry 7043205

Structure parameters

• Formula: C45 H45 Cl2 N6 P Pd
• Calculated formula: C45 H45 Cl2 N6 P Pd
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1nc2c(nc1n1c[n+](c3c(C(C)C)cccc3C(C)C)cc1)cccc2)(Cl)Cl.C(#N)C.CC#N
• 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: 10.5933 ± 0.0003 Å
• b: 15.7459 ± 0.0004 Å
• c: 25.1218 ± 0.0015 Å
• α: 90°
• β: 93.177 ± 0.003°
• γ: 90°
• Cell volume: 4183.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No