Information card for entry 7115504

Structure parameters

• Formula: C50 H38 F6 O3 P2 Pd2
• Calculated formula: C50 H38 F6 O3 P2 Pd2
• SMILES: [Pd]1([OH][Pd]([O]=C(O1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(F)cc(cc1F)F)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(F)cc(F)cc1F
• Title of publication: [Pd(C[logical and]N)(X)(PPh3)] palladacycles react with 2,4,6-trifluorophenyl boronic acid to give stable transmetallation products of the type [Pd(C[logical and]N)(2,4,6-F3C6H2)(PPh3)]
• Authors of publication: Anant R. Kapdi; Gopal Dhangar; Jose Luis Serrano; Jose Perez; Luis Garcia; Ian J. S. Fairlamb
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9859
• a: 11.9714 ± 0.0005 Å
• b: 12.3041 ± 0.0005 Å
• c: 16.0441 ± 0.0007 Å
• α: 67.975 ± 0.001°
• β: 88.863 ± 0.001°
• γ: 86.969 ± 0.001°
• Cell volume: 2187.72 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No