Information card for entry 7126495

Structure parameters

• Formula: C4 H2 F3 N3 O4 S
• Calculated formula: C4 H2 F3 N3 O4 S
• SMILES: S(=O)(=O)(n1cc(nc1)N(=O)=O)C(F)(F)F
• Title of publication: A convenient reagent for the conversion of aldoximes into nitriles and isonitriles.
• Authors of publication: Zhang, Wei; Lin, Jin-Hong; Zhang, Pengfei; Xiao, Ji-Chang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 46
• Pages of publication: 6221 - 6224
• a: 12.0715 ± 0.0009 Å
• b: 5.7257 ± 0.0004 Å
• c: 12.5111 ± 0.001 Å
• α: 90°
• β: 101.199 ± 0.004°
• γ: 90°
• Cell volume: 848.27 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.97 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: 0.0603
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No