Information card for entry 4086139

Structure parameters

• Common name: wdb_3_48
• Chemical name: wdb_3_48_0ma
• Formula: C20 H28 F3 N2 O3 P Pd S
• Calculated formula: C20 H28 F3 N2 O3 P Pd S
• SMILES: [Pd]12(c3c(C[P]1(C(C)(C)C)C(C)(C)C)cccc3n1[n]2ccc1C)OS(=O)(=O)C(F)(F)F
• 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: 19.5576 ± 0.0006 Å
• b: 19.4772 ± 0.0006 Å
• c: 14.2865 ± 0.0005 Å
• α: 90°
• β: 123.118 ± 0.002°
• γ: 90°
• Cell volume: 4558 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No