Information card for entry 4036991

Structure parameters

• Formula: C13 H10 F3 N O4 S3
• Calculated formula: C13 H10 F3 N O4 S3
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccccc1)SC(F)(F)F)c1ccccc1
• Title of publication: N-Trifluoromethylthio-dibenzenesulfonimide: A Shelf-Stable, Broadly Applicable Electrophilic Trifluoromethylthiolating Reagent.
• Authors of publication: Zhang, Panpan; Li, Man; Xue, Xiao-Song; Xu, Chunfa; Zhao, Qunchao; Liu, Yafei; Wang, Haoyang; Guo, Yinlong; Lu, Long; Shen, Qilong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7486 - 7509
• a: 19.9936 ± 0.0016 Å
• b: 7.5823 ± 0.0006 Å
• c: 20.3944 ± 0.0018 Å
• α: 90°
• β: 91.36 ± 0.002°
• γ: 90°
• Cell volume: 3090.9 ± 0.4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• 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: 0.0892
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No