Information card for entry 7105988

Structure parameters

• Formula: C31 H38 Cl2 O3 P4 Pd
• Calculated formula: C31 H38 Cl2 O3 P4 Pd
• SMILES: c1(ccccc1P(=O)(c1ccccc1)O)[Pd]1([P](CC[P]1(C)C)(C)C)P(=O)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Highly Regioselective Addition and Dehydrogenative Cross-Coupling of H-Heteroatoms with Alkynes Using An Unconventional Palladacycle Catalyst
• Authors of publication: Qing Xu.; Ruwei Shen.; Yutaka Ono.; Ritsuko Nagahata; Shigeru Shimada; Midori Goto; Li-Biao Han
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2333
• a: 14.849 ± 0.0009 Å
• b: 11.5995 ± 0.0007 Å
• c: 19.2145 ± 0.0012 Å
• α: 90°
• β: 93.257 ± 0.001°
• γ: 90°
• Cell volume: 3304.2 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No