Information card for entry 4109422

Structure parameters

• Formula: C24 H48 F6 O10 P2 Pd S2
• Calculated formula: C24 H48 F6 O10 P2 Pd S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.C12CCCC(CCC1)[P]12CC[P]2(C3CCCC2CCC3)[Pd]1([OH]C)[OH]C.CO.S(=O)(=O)([O-])C(F)(F)F.OC
• Title of publication: Apara-Hydrogen Investigation of Palladium-Catalyzed Alkyne Hydrogenation
• Authors of publication: Joaquín López-Serrano; Simon B. Duckett; Stuart Aiken; Karina Q. Almeida Leñero; Eite Drent; John P. Dunne; Denis Konya; Adrian C. Whitwood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6513 - 6527
• a: 10.1425 ± 0.0006 Å
• b: 12.0361 ± 0.0008 Å
• c: 14.1564 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728.16 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No