Information card for entry 4310181

Structure parameters

• Formula: C F3 N O2 S
• Calculated formula: C F3 N O2 S
• SMILES: S(=O)(=NC(=O)F)(F)F
• Title of publication: ((Fluoroformyl)imido)sulfuryl Difluoride, FC(O)NS(O)F2: Structural, Conformational, and Configurational Properties in the Gaseous and Condensed Phases
• Authors of publication: Roland Boese; Edgardo H. Cutin; Rüdiger Mews; Norma L. Robles; Carlos O. Della Védova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9660 - 9666
• a: 5.1323 ± 0.0007 Å
• b: 15.942 ± 0.002 Å
• c: 16.798 ± 0.002 Å
• α: 90°
• β: 95.974 ± 0.003°
• γ: 90°
• Cell volume: 1366.9 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• 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: 0.029
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No