Information card for entry 7713244

Structure parameters

• Common name: pyridine dicarbonitrile triflate
• Formula: C8 H4 F3 N3 O3 S
• Calculated formula: C8 H4 F3 N3 O3 S
• 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: 8.1624 ± 0.0001 Å
• b: 19.0919 ± 0.0003 Å
• c: 6.7941 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1058.76 ± 0.03 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No