Information card for entry 4086137

Structure parameters

• Formula: C38 H56 B Cl5 F4 N4 P2 Pd2
• Calculated formula: C38 H56 B Cl5 F4 N4 P2 Pd2
• SMILES: c12c3cccc1C[P](C(C)(C)C)(C(C)(C)C)[Pd]2([n]1cccn31)[Cl][Pd]12c3c(cccc3n3ccc[n]13)C[P]2(C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl.[B](F)(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: 30.989 ± 0.002 Å
• b: 12.597 ± 0.01 Å
• c: 11.852 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4627 ± 5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No