Information card for entry 4073099

Structure parameters

• Formula: C69 H79 B F20 N2 O2 P2 Pd
• Calculated formula: C69 H79 B F20 N2 O2 P2 Pd
• SMILES: [Pd]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([n]1ccc(N(C)C)cc1)OC(=O)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Reactivity Studies of Cationic Palladium(II) Phosphine Carboxylate Complexes with Lewis Bases: Substitution versus Cyclometalation
• Authors of publication: Thirupathi, Natesan; Amoroso, Dino; Bell, Andrew; Protasiewicz, John D.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 13
• Pages of publication: 3157
• a: 14.91 ± 0.003 Å
• b: 15.0468 ± 0.0019 Å
• c: 18.3 ± 0.003 Å
• α: 69.387 ± 0.01°
• β: 67.634 ± 0.012°
• γ: 88.773 ± 0.012°
• Cell volume: 3523.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.115
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No