Information card for entry 4086140

Structure parameters

• Common name: wdb_3_4
• Chemical name: wdb_3_4
• Formula: C37 H53 F3 N4 O4 P2 Pd2 S
• Calculated formula: C37 H53 F3 N4 O4 P2 Pd2 S
• SMILES: [Pd]12(c3c(cccc3C[P]2(C(C)(C)C)C(C)(C)C)n2ccc[n]12)[OH][Pd]12c3c(cccc3C[P]2(C(C)(C)C)C(C)(C)C)n2ccc[n]12.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Pyrazole-Based PCN Pincer Complexes of Palladium(II): Mono- and Dinuclear Hydroxide Complexes and Ligand Rollover C‒H Activation
• Authors of publication: Bailey, Wilson D.; Luconi, Lapo; Rossin, Andrea; Yakhvarov, Dmitry; Flowers, Sarah E.; Kaminsky, Werner; Kemp, Richard A.; Giambastiani, Giuliano; Goldberg, Karen I.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 3998
• a: 23.611 ± 0.0011 Å
• b: 15.5658 ± 0.0007 Å
• c: 24.9876 ± 0.0011 Å
• α: 90°
• β: 103.31 ± 0.003°
• γ: 90°
• Cell volume: 8936.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1597
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No