Information card for entry 4070143

Structure parameters

• Formula: C61 H62 F3 N2 O4 P3 Pd S
• Calculated formula: C61 H62 F3 N2 O4 P3 Pd S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(P1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A Cation-Captured Palladium(0) Anion: Synthesis, Structure, and Bonding of [PdBr(PPh3)2]−Ligated by an N-Heterocyclic Phosphenium Cation
• Authors of publication: Caputo, Christine A.; Brazeau, Allison L.; Hynes, Zachery; Price, Jacquelyn T.; Tuononen, Heikki M.; Jones, Nathan D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5261
• a: 12.465 ± 0.003 Å
• b: 14.141 ± 0.003 Å
• c: 16.332 ± 0.003 Å
• α: 88.19 ± 0.03°
• β: 80.1 ± 0.03°
• γ: 82.02 ± 0.03°
• Cell volume: 2808.4 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0971
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No