Information card for entry 1513519

Structure parameters

• Formula: C40 H54 Au F3 N3 O3 P S
• Calculated formula: C40 H54 Au F3 N3 O3 P S
• SMILES: [O-]S(=O)(=O)C(F)(F)F.CC(c1cc(cc(c1c1ccccc1[P](C1CCCCC1)(C1CCCCC1)[Au][n]1n[nH]c2c1cccc2)C(C)C)C(C)C)C
• Title of publication: Synergistic Au/Ga catalysis in ambient Nakamura reaction.
• Authors of publication: Xi, Yumeng; Wang, Dawei; Ye, Xiaohan; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 306 - 309
• a: 12.9227 ± 0.001 Å
• b: 16.4108 ± 0.0012 Å
• c: 20.4239 ± 0.0015 Å
• α: 90°
• β: 92.9 ± 0.001°
• γ: 90°
• Cell volume: 4325.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No