Information card for entry 1553893

Structure parameters

• Formula: C30 H23 Au F3 N4 O3 P S
• Calculated formula: C30 H23 Au F3 N4 O3 P S
• SMILES: [Au]([n]1c2ccccc2n(c2ccccn2)n1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Where does Au coordinate to N-(2-pyridiyl)benzotriazole: gold-catalyzed chemoselective dehydrogenation and borrowing hydrogen reactions
• Authors of publication: Huang, Ronghui; Yang, Yongchun; Wang, Duo-Sheng; Zhang, Liang; Wang, Dawei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 203
• a: 11.707 ± 0.005 Å
• b: 16.717 ± 0.007 Å
• c: 15.157 ± 0.007 Å
• α: 90°
• β: 96.39 ± 0.007°
• γ: 90°
• Cell volume: 2948 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No