Information card for entry 4089347

Structure parameters

• Formula: C60 H60 B2 F8 N4 P2 Pd2 S2
• Calculated formula: C60 H60 B2 F8 N4 P2 Pd2 S2
• SMILES: C1CN2C(=[Pd]3([P](c4ccccc4)(c4ccccc4)c4ccccc4)[S]1[Pd]1(=C4N(CC[S]31)C[C@H](c1ccccc1)N4C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)N([C@H](C2)c1ccccc1)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Methyl Levamisolium Triflate as a Precursor to a Chiral Bifunctional N-Heterocyclic Carbene-Thiolate Ligand: Palladium(II) Complexes†
• Authors of publication: Cabeza, Javier A.; del Río, Ignacio; Sánchez-Vega, M. Gabriela; Suárez, Marta
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1831
• a: 13.3185 ± 0.0009 Å
• b: 13.5907 ± 0.0011 Å
• c: 20.569 ± 0.0019 Å
• α: 81.075 ± 0.004°
• β: 88.287 ± 0.005°
• γ: 63.849 ± 0.004°
• Cell volume: 3298.5 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.139
• Residual factor for significantly intense reflections: 0.1281
• Weighted residual factors for significantly intense reflections: 0.3591
• Weighted residual factors for all reflections included in the refinement: 0.4123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No