Information card for entry 1543653

Structure parameters

• Formula: C18 H19 Au Cl N3 O S
• Calculated formula: C18 H19 Au Cl N3 O S
• SMILES: [Au](Cl)c1c(n(n[n+]1[C@@H](C)c1ccccc1)C)S(=O)c1ccc(cc1)C
• Title of publication: Gold Sulfinyl Mesoionic Carbenes: Synthesis, Structure, and Catalytic Activity.
• Authors of publication: Frutos, María; Avello, Marta G.; Viso, Alma; Fernández de la Pradilla, Roberto; de la Torre, María C; Sierra, Miguel A.; Gornitzka, Heinz; Hemmert, Catherine
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3570 - 3573
• a: 7.5537 ± 0.0002 Å
• b: 14.124 ± 0.0005 Å
• c: 18.002 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1920.61 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0108
• Residual factor for significantly intense reflections: 0.0104
• Weighted residual factors for significantly intense reflections: 0.024
• Weighted residual factors for all reflections included in the refinement: 0.0241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No