Information card for entry 7713245

Structure parameters

• Common name: Stang's reagent
• Formula: C8 H5 F3 I N O3 S
• Calculated formula: C8 H5 F3 I N O3 S
• SMILES: [I+](c1ccccc1)C#N.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Structural verification and new reactivity for Stang's reagent, [PhI(CN)][OTf].
• Authors of publication: Bennetts, Jason D.; Barwise, Lachlan; Sharp-Bucknall, Lachlan; White, Keith F.; Hogan, Conor F.; Dutton, Jason L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 25
• Pages of publication: 8536 - 8539
• a: 5.6343 ± 0.0002 Å
• b: 12.3673 ± 0.0006 Å
• c: 16.8451 ± 0.0009 Å
• α: 90°
• β: 94.386 ± 0.004°
• γ: 90°
• Cell volume: 1170.35 ± 0.09 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 7
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No