Information card for entry 4086138

Structure parameters

• Common name: wdb_3_11
• Chemical name: wdb_3_11
• Formula: C19 H26 F3 N2 O3 P Pd S
• Calculated formula: C19 H26 F3 N2 O3 P Pd S
• SMILES: c12[Pd]3([n]4cccn4c1cccc2C[P]3(C(C)(C)C)C(C)(C)C)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: 10.0547 ± 0.0004 Å
• b: 8.3459 ± 0.0004 Å
• c: 25.8456 ± 0.0012 Å
• α: 90°
• β: 92.588 ± 0.002°
• γ: 90°
• Cell volume: 2166.63 ± 0.17 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: 0.0335
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No