Information card for entry 4084023

Structure parameters

• Common name: dpg16/jcm17
• Formula: C15 H14 Au Cl2 N S2
• Calculated formula: C15 H14 Au Cl2 N S2
• SMILES: N(C1=[S][Au](Cl)(S1)Cl)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Experimental and Theoretical Study of Gold(III)-Catalyzed Hydration of Alkynes
• Authors of publication: Cordón, Jesús; Jiménez-Osés, Gonzalo; López-de-Luzuriaga, José M.; Monge, Miguel; Olmos, M. Elena; Pascual, David
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 14
• Pages of publication: 3823
• a: 17.5767 ± 0.0016 Å
• b: 12.0983 ± 0.0012 Å
• c: 8.1859 ± 0.0006 Å
• α: 90°
• β: 109.339 ± 0.005°
• γ: 90°
• Cell volume: 1642.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No