Information card for entry 4068737

Structure parameters

• Chemical name: [k2-(Ph2PCH2CH2SMe)-k2-(Ph2PCH2CH2OPh)Pd](BF4)2
• Formula: C35 H36 B2 F8 O P2 Pd S
• Calculated formula: C35 H36 B2 F8 O P2 Pd S
• SMILES: [Pd]12([S](C)CC[P]1(c1ccccc1)c1ccccc1)[P](CC[O]2c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[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: 11.0292 ± 0.0006 Å
• b: 13.0562 ± 0.0007 Å
• c: 13.6416 ± 0.0007 Å
• α: 84.974 ± 0.001°
• β: 66.604 ± 0.001°
• γ: 88.507 ± 0.001°
• Cell volume: 1795.86 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No