Information card for entry 4106997

Structure parameters

• Formula: C22 H40 O2 P2 Pd
• Calculated formula: C22 H40 O2 P2 Pd
• SMILES: C([Pd](OC(=O)C)([P](CC)(CC)CC)[P](CC)(CC)CC)(c1ccccc1)=C
• Title of publication: Facile Regio- and Stereoselective Hydrometalation of Alkynes with a Combination of Carboxylic Acids and Group 10 Transition Metal Complexes: Selective Hydrogenation of Alkynes with Formic Acid
• Authors of publication: Ruwei Shen; Tieqiao Chen; Yalei Zhao; Renhua Qiu; Yongbo Zhou; Shuangfeng Yin; Xiangbo Wang; Midori Goto; Li-Biao Han
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17037 - 17044
• a: 15.9093 ± 0.001 Å
• b: 18.9722 ± 0.0012 Å
• c: 16.9307 ± 0.0011 Å
• α: 90°
• β: 105.939 ± 0.001°
• γ: 90°
• Cell volume: 4913.8 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No