Information card for entry 2312759

Structure parameters

• Chemical name: Butane-1,4-diyl bis(2,2,2-trifluoroethane-1-sulfonate)
• Formula: C8 H12 F6 O6 S2
• Calculated formula: C8 H12 F6 O6 S2
• Title of publication: Synthesis, crystal structure elucidation, theoretical characterization and thermochemistry analysis of the potential anticancer drug BFS.
• Authors of publication: Hoelm, Marta; Wzgarda-Raj, Kinga; Kinart, Zdzislaw; Kost, Bartlomiej; Brzezinski, Marek; Staniec, Paulina
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 156 - 164
• a: 4.95674 ± 0.00006 Å
• b: 15.97566 ± 0.00014 Å
• c: 8.76933 ± 0.00007 Å
• α: 90°
• β: 91.8347 ± 0.0009°
• γ: 90°
• Cell volume: 694.063 ± 0.012 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes