Information card for entry 7043207

Structure parameters

• Formula: C41 H38 Cl N4 P Pd
• Calculated formula: C41 H38 Cl N4 P Pd
• SMILES: [Pd]1(=C2N(C=CN2c2nc3c(nc12)cccc3)c1c(C(C)C)cccc1C(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• 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: 9.2199 ± 0.0005 Å
• b: 11.5698 ± 0.0007 Å
• c: 17.5646 ± 0.001 Å
• α: 83.401 ± 0.005°
• β: 88.501 ± 0.005°
• γ: 70.238 ± 0.006°
• Cell volume: 1751.47 ± 0.19 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: 0.0761
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No