Information card for entry 4114853

Structure parameters

• Formula: C19 H11 Au F5 N
• Calculated formula: C19 H11 Au F5 N
• SMILES: [Au](c1c(c(c(c(c1F)F)F)F)F)[NH]=C(c1ccccc1)c1ccccc1
• Title of publication: Do Aurophilic Interactions Compete against Hydrogen Bonds? Experimental Evidence and Rationalization Based on ab Initio Calculations
• Authors of publication: Antonio Codina; Eduardo J. Fernández; Peter G. Jones; Antonio Laguna; José M. López-de-Luzuriaga; Miguel Monge; M. Elena Olmos; Javier Pérez; Miguel A. Rodríguez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 6781 - 6786
• a: 13.678 ± 0.0004 Å
• b: 7.6814 ± 0.0003 Å
• c: 17.4676 ± 0.0005 Å
• α: 90°
• β: 109.807 ± 0.0019°
• γ: 90°
• Cell volume: 1726.68 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No