Information card for entry 1517970

Structure parameters

• Formula: C12 H12 Au Br2 N O
• Calculated formula: C12 H12 Au Br2 N O
• SMILES: [Au]1(c2c(c3cccc[n]13)c(ccc2)C)(Br)Br.O
• Title of publication: Stoichiometric to catalytic reactivity of the aryl cycloaurated species with arylboronic acids: insight into the mechanism of gold-catalyzed oxidative C(sp2)‒H arylation
• Authors of publication: Wu, Qian; Du, Chenglong; Huang, Yumin; Liu, Xingyan; Long, Zhen; Song, Feijie; You, Jingsong
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 288
• a: 7.0801 ± 0.0004 Å
• b: 10.0993 ± 0.0007 Å
• c: 10.1771 ± 0.0007 Å
• α: 97.689 ± 0.005°
• β: 99.69 ± 0.005°
• γ: 92.96 ± 0.005°
• Cell volume: 708.82 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No