Information card for entry 1517971

Structure parameters

• Formula: C18 H15 Au Br N
• Calculated formula: C18 H15 Au Br N
• SMILES: c1cccc2c3c(cccc3[Au](c3ccccc3)([n]12)Br)C
• 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: 15.9554 ± 0.0003 Å
• b: 11.7205 ± 0.0002 Å
• c: 16.839 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3148.98 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No