Information card for entry 4106998

Structure parameters

• Formula: C28 H44 Ni O2 P2
• Calculated formula: C28 H44 Ni O2 P2
• SMILES: C([Ni](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: 13.9737 ± 0.0019 Å
• b: 14.2809 ± 0.0019 Å
• c: 14.517 ± 0.002 Å
• α: 90°
• β: 93.566 ± 0.001°
• γ: 90°
• Cell volume: 2891.4 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No