Information card for entry 7043204

Structure parameters

• Formula: C39 H36 Cl2 N5 P Pd
• Calculated formula: C39 H36 Cl2 N5 P Pd
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C1Nc2c(NC=1n1cc[n+](Cc3ccccc3)c1C)cccc2)(Cl)Cl.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: 11.544 ± 0.0006 Å
• b: 12.9028 ± 0.0013 Å
• c: 13.2418 ± 0.0014 Å
• α: 116.569 ± 0.01°
• β: 91.069 ± 0.006°
• γ: 99.752 ± 0.006°
• Cell volume: 1728.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1507
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No