Information card for entry 4124281

Structure parameters

• Formula: C9 H5 F2 N O2 S
• Calculated formula: C9 H5 F2 N O2 S
• SMILES: S(N1C(=O)c2c(C1=O)cccc2)C(F)F
• Title of publication: N-Difluoromethylthiophthalimide: A Shelf-Stable, Electrophilic Reagent for Difluoromethylthiolation.
• Authors of publication: Zhu, Dianhu; Gu, Yang; Lu, Long; Shen, Qilong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150818092125007
• a: 8.806 ± 0.0013 Å
• b: 7.9706 ± 0.0012 Å
• c: 13.1908 ± 0.0018 Å
• α: 90°
• β: 91.445 ± 0.003°
• γ: 90°
• Cell volume: 925.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1096
• 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: No
• Has Fobs: No