Information card for entry 1574142

Structure parameters

• Formula: C14 H8 Br F3 O5 S
• Calculated formula: C14 H8 Br F3 O5 S
• SMILES: [Br+]1c2c(cc(cc2)C(=O)O)c2ccccc12.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: A general approach for activity-based protein profiling of oxidoreductases with redox-differentiated diarylhalonium warheads
• Authors of publication: Krammer, Leo; Darnhofer, Barbara; Kljajic, Marko; Liesinger, Laura; Schittmayer, Matthias; Neshchadin, Dmytro; Gescheidt, Georg; Kollau, Alexander; Mayer, Bernd; Fischer, Roland C.; Wallner, Silvia; Macheroux, Peter; Birner-Gruenberger, Ruth; Breinbauer, Rolf
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 6240 - 6256
• a: 6.4902 ± 0.0003 Å
• b: 18.8943 ± 0.0009 Å
• c: 12.3367 ± 0.0006 Å
• α: 90°
• β: 95.462 ± 0.002°
• γ: 90°
• Cell volume: 1505.95 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No