Information card for entry 4068735

Structure parameters

• Chemical name: [k2-(Ph2PCH2CH2SMe)-k2-(Ph2PCH2CH2SPh)Pd](BF4)2
• Formula: C36 H38 B2 Cl2 F8 P2 Pd S2
• Calculated formula: C35 H36 B F4 P2 Pd S2
• SMILES: [Pd]12([S](C)CC[P]2(c2ccccc2)c2ccccc2)[S](CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Reversible Ligand Pairing and Sorting Processes Leading to Heteroligated Palladium(II) Complexes with Hemilabile Ligands
• Authors of publication: Ulmann, Pirmin A.; Mirkin, Chad A.; DiPasquale, Antonio G.; Liable-Sands, Louise M.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 1068
• a: 37.697 ± 0.004 Å
• b: 13.4866 ± 0.0012 Å
• c: 17.6277 ± 0.0017 Å
• α: 90°
• β: 115.287 ± 0.001°
• γ: 90°
• Cell volume: 8103.3 ± 1.4 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No