Information card for entry 4106996

Structure parameters

• Formula: C28 H44 O2 P2 Pd
• Calculated formula: C28 H44 O2 P2 Pd
• SMILES: C([Pd](OC(=O)C)([P](CC)(CC)CC)[P](CC)(CC)CC)(c1ccccc1)=Cc1ccccc1
• 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: 10.1647 ± 0.0004 Å
• b: 10.5937 ± 0.0004 Å
• c: 14.4332 ± 0.0006 Å
• α: 76.103 ± 0.001°
• β: 71.008 ± 0.001°
• γ: 82.129 ± 0.001°
• Cell volume: 1423.64 ± 0.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.708
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No