Information card for entry 4029899

Structure parameters

• Chemical name: (E)-2-(Pentafluorosulfanyl)but-2-enedioic acid
• Formula: C4 H3 F5 O4 S
• Calculated formula: C4 H3 F5 O4 S
• Title of publication: Synthesis of Aliphatic Sulfur Pentafluorides by Oxidation of SF5-Containing Anisole, Phenols, and Anilines.
• Authors of publication: Vida, Norbert; Pastýříková, Tereza; Klepetářová, Blanka; Beier, Petr
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8906 - 8911
• a: 5.31813 ± 0.00016 Å
• b: 12.3831 ± 0.0004 Å
• c: 12.7743 ± 0.0004 Å
• α: 108.423 ± 0.003°
• β: 94.901 ± 0.002°
• γ: 95.386 ± 0.002°
• Cell volume: 788.69 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No