Information card for entry 4069590

Structure parameters

• Formula: C23 H34 F3 N O4 Pd S
• Calculated formula: C23 H34 F3 N O4 Pd S
• SMILES: [Pd]123([OH2])[NH2]C(Cc4c(cccc4)[C@@]1([C@]1([C]3(=[C]2(C(=C1C)C)C)C)C)C)(C)C.S(=O)(=O)(C(F)(F)F)[O-].[Pd]123([OH2])[NH2]C(Cc4c(cccc4)[C@]1([C@@]1([C]3(=[C]2(C(=C1C)C)C)C)C)C)(C)C.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Insertion of One, Two, and Three Molecules of Alkyne into the Pd−C Bond of Ortho-palladated Primary and Secondary Arylalkylamines
• Authors of publication: Vicente, José; Saura-Llamas, Isabel; Turpín, Juana; Bautista, Delia; de Arellano, Carmen Ramírez; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 4175
• a: 9.4888 ± 0.0004 Å
• b: 13.1517 ± 0.0006 Å
• c: 19.8206 ± 0.0009 Å
• α: 90°
• β: 94.431 ± 0.002°
• γ: 90°
• Cell volume: 2466.1 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No