Information card for entry 4508606

Structure parameters

• Formula: C13 H21 Au Cl N3 O5 S
• Calculated formula: C13 H21 Au Cl N3 O5 S
• SMILES: [Au](Cl)=C1N(CCCS(=O)(=O)[O-])C=CN1CCc1[nH+]cccc1.O.O
• Title of publication: Water-Soluble Gold(I) and Gold(III) Complexes with SulfonatedN-Heterocyclic Carbene Ligands: Synthesis, Characterization, and Application in the Catalytic Cycloisomerization of γ-Alkynoic Acids into Enol-Lactones
• Authors of publication: Tomás-Mendivil, Eder; Toullec, Patrick Y.; Borge, Javier; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 3086
• a: 28.7265 ± 0.001 Å
• b: 8.8069 ± 0.0003 Å
• c: 14.8574 ± 0.0006 Å
• α: 90°
• β: 95.337 ± 0.004°
• γ: 90°
• Cell volume: 3742.5 ± 0.2 ų
• Cell temperature: 115 ± 50 K
• Ambient diffraction temperature: 115 ± 50 K
• Number of distinct elements: 7
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No