Information card for entry 1513438

Structure parameters

• Formula: C12 H11 F3 N4 O2 S
• Calculated formula: C12 H11 F3 N4 O2 S
• SMILES: S(CCn1c(N(=O)=O)cnc1C)c1ncc(cc1)C(F)(F)F
• Title of publication: Direct Cross-Coupling Access to Diverse Aromatic Sulfide: Palladium-Catalyzed Double C-S Bond Construction Using Na2S2O3 as a Sulfurating Reagent.
• Authors of publication: Qiao, Zongjun; Wei, Jianpeng; Jiang, Xuefeng
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1212 - 1215
• a: 9.7909 ± 0.0003 Å
• b: 9.9299 ± 0.0003 Å
• c: 15.0054 ± 0.0005 Å
• α: 90°
• β: 108.195 ± 0.001°
• γ: 90°
• Cell volume: 1385.92 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No