Information card for entry 4129391

Structure parameters

• Formula: C79.5 H92.25 Ag4 Au4 B5 F20 N13.5 O1.5 P4
• Calculated formula: C79.5 H57 Ag4 Au4 B5 F20 N13.5 O1.5 P4
• SMILES: [Ag]123([Au]4567[Ag]8([Au]9%10%115[Ag]5([Au]%12%13%149[Ag]9([Au]14%12([C]6%10%13C(=O)CC)[P](c1cccc[n]31)(c1ccccc1)c1cccc[n]91)([n]1c(cccc1)[P]%14(c1ccccc1)c1cccc[n]51)[N]#CC)([n]1c(cccc1)[P]%11(c1ccccc1)c1cccc[n]81)[N]#CC)([n]1c(cccc1)[P]7(c1ccccc1)c1cccc[n]21)[N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C.C(#N)C.OC
• Title of publication: Highly Active Gold(I)-Silver(I) Oxo Cluster Activating sp³ C-H Bonds of Methyl Ketones under Mild Conditions.
• Authors of publication: Pei, Xiao-Li; Yang, Yang; Lei, Zhen; Chang, Shan-Shan; Guan, Zong-Jie; Wan, Xian-Kai; Wen, Ting-Bin; Wang, Quan-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 16
• Pages of publication: 5520 - 5525
• a: 17.2026 ± 0.0009 Å
• b: 23.0716 ± 0.0014 Å
• c: 26.8972 ± 0.0012 Å
• α: 88.519 ± 0.004°
• β: 80.909 ± 0.004°
• γ: 69.262 ± 0.005°
• Cell volume: 9853 ± 1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No