Information card for entry 1543655

Structure parameters

• Formula: C21 H19 Au Cl N3 O2 S
• Calculated formula: C21 H19 Au Cl N3 O2 S
• SMILES: [Au](Cl)c1c([n+](nn1Cc1ccccc1)C)S(=O)c1c(ccc2ccccc12)OC
• 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: 7.2343 ± 0.0005 Å
• b: 11.0385 ± 0.0007 Å
• c: 26.4489 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2112.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No