Information card for entry 4107489

Structure parameters

• Formula: C20 H37 F3 O9 P2 Pd
• Calculated formula: C20 H37 F3 O9 P2 Pd
• SMILES: [Pd]1([P]2(OC(C(O2)(C)C)(C)C)OC(C([OH]1)(C)C)(C)C)(P1(=O)OC(C(O1)(C)C)(C)C)OC(=O)C(F)(F)F
• Title of publication: Palladium-Catalyzed Dehydrogenative Cis Double Phosphorylation of Alkynes with H-Phosphonate Leading to (Z)-Bisphosphoryl-1-alkenes
• Authors of publication: Li-Biao Han; Yutaka Ono; Shigeru Shimada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2752 - 2753
• a: 12.5585 ± 0.0008 Å
• b: 10.5717 ± 0.0007 Å
• c: 21.191 ± 0.0014 Å
• α: 90°
• β: 98.341 ± 0.001°
• γ: 90°
• Cell volume: 2783.7 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No