Information card for entry 1505527

Structure parameters

• Common name: 4-SF5-pyrazole
• Formula: C3 H3 F5 N2 S
• Calculated formula: C3 H3 F5 N2 S
• SMILES: c1c(c[nH]n1)S(F)(F)(F)(F)F
• Title of publication: Synthesis of pentafluorosulfanylpyrazole and pentafluorosulfanyl-1,2,3-triazole and their derivatives as energetic materials by click chemistry.
• Authors of publication: Ye, Chengfeng; Gard, Gary L.; Winter, Rolf W.; Syvret, Robert G.; Twamley, Brendan; Shreeve, Jean'ne M.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 3841 - 3844
• a: 18.2817 ± 0.0003 Å
• b: 18.2817 ± 0.0003 Å
• c: 5.1851 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1500.79 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No