Information card for entry 7216035

Structure parameters

• Chemical name: η^5^-cyclopentadienyl(pentafluorophenyl)(triphenylphosphane)palladium(II)
• Formula: C29 H20 F5 P Pd
• Calculated formula: C29 H20 F5 P Pd
• SMILES: Fc1c([Pd]2345([cH]6[cH]2[cH]4[cH]5[cH]36)[P](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(F)c(F)c1F
• Title of publication: Can a single C‒H⋯F‒C hydrogen bond make a difference? Assessing the H⋯F bond strength from 2-D ^1^H-^19^F CP/MAS NMR
• Authors of publication: Althoff, Gerhard; Ruiz, José; Rodríguez, Venancio; López, Gregorio; Pérez, José; Janiak, Christoph
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 662 - 665
• a: 15.1813 ± 0.0006 Å
• b: 17.6908 ± 0.0007 Å
• c: 35.4575 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9522.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7203598
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No