Information card for entry 4109424

Structure parameters

• Formula: C25 H46 F6 O10 P2 Pd S2
• Calculated formula: C25 H46 F6 O10 P2 Pd S2
• SMILES: C12CCCC(CCC1)[P]12c2ccccc2C[P](C(C)(C)C)(C(C)(C)C)[Pd]1([OH2])[OH2].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O.O
• 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: 14.8608 ± 0.0015 Å
• b: 16.6018 ± 0.0016 Å
• c: 14.8694 ± 0.0015 Å
• α: 90°
• β: 108.403 ± 0.002°
• γ: 90°
• Cell volume: 3480.9 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No