Information card for entry 1507682

Structure parameters

• Formula: C12 H14 Au Cl2 N3 O3 S
• Calculated formula: C12 H14 Au Cl2 N3 O3 S
• SMILES: C12=[Au](Cl)(Cl)[n]3c(CN2C=CN1CCCS(=O)(=O)[O-])cccc3
• Title of publication: Cycloisomerization versus hydration reactions in aqueous media: a Au(III)-NHC catalyst that makes the difference.
• Authors of publication: Tomás-Mendivil, Eder; Toullec, Patrick Y.; Díez, Josefina; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2520 - 2523
• a: 9.717 ± 0.0001 Å
• b: 12.6841 ± 0.0001 Å
• c: 13.5632 ± 0.0002 Å
• α: 90°
• β: 108.02 ± 0.001°
• γ: 90°
• Cell volume: 1589.68 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No