Information card for entry 1574141

Structure parameters

• Formula: C14 H8 F3 I O5 S
• Calculated formula: C14 H8 F3 I O5 S
• SMILES: [I+]1c2c(cc(cc2)C(=O)O)c2c1cccc2.FC(S(=O)(=O)[O-])(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: 7.0091 ± 0.0007 Å
• b: 10.6673 ± 0.0011 Å
• c: 11.7572 ± 0.0012 Å
• α: 63.23 ± 0.005°
• β: 75.79 ± 0.005°
• γ: 85.689 ± 0.005°
• Cell volume: 760.2 ± 0.14 ų
• Cell temperature: 100.03 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No