Information card for entry 4087902

Structure parameters

• Formula: C37 H61 O2 P3 Pd
• Calculated formula: C37 H61 O2 P3 Pd
• SMILES: [Pd]([P](CC)(CC)CC)([P](CC)(CC)CC)([P@@](=O)(O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)Cc1ccccc1)C#Cc1ccccc1
• Title of publication: Mechanistic Studies on the Palladium-Catalyzed Cross Dehydrogenative Coupling of P(O)‒H Compounds with Terminal Alkynes: Stereochemistry and Reactive Intermediates
• Authors of publication: Yang, Jia; Chen, Tieqiao; Zhou, Yongbo; Yin, Shuang-Feng; Han, Li-Biao
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5095
• a: 9.2485 ± 0.0005 Å
• b: 10.546 ± 0.0005 Å
• c: 41.022 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4001.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No