Information card for entry 7105987

Structure parameters

• Formula: C72 H54 O12 P6 Pd6
• Calculated formula: C72 H54 O12 P6 Pd6
• SMILES: c1(ccccc1)P12[O]3[Pd]4([O]=P5([O]6[Pd]78[O]=P9(c%10c(cccc%10)[Pd]%10%11[O]9[Pd]6([O]=P6([O]%10[Pd]([O]=2)([O]2P(=[O]%11)(c9c(cccc9)[Pd]32[O]=P([O]47)(c2c8cccc2)c2ccccc2)c2ccccc2)c2ccccc62)c2ccccc2)c2ccccc52)c2ccccc2)c2ccccc2)c2ccccc12
• 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: 20.7526 ± 0.0017 Å
• b: 17.8092 ± 0.0014 Å
• c: 18.617 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6880.6 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.258
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No