Information card for entry 1576470

Structure parameters

• Formula: C68.75 H67 F12 N4 Na5 O24.75 S8
• Calculated formula: C68.75 H67 F12 N4 Na O24.75 S8
• Title of publication: <i>N</i>-Arylsulfonamidocalix[4]arenes with narrow pH-responsive binding near neutral pH.
• Authors of publication: Alarcon-Miranda, Carlos; Middleton, Isis A.; Rusli, Olivia; Caceres-Herrera, Nicolas; Bhadbhade, Mohan; Rijs, Nicole J.; Thordarson, Pall; Kogan, Marcelo J.; Saitz, Claudio
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 3293 - 3299
• a: 20.84 ± 0.003 Å
• b: 19.926 ± 0.002 Å
• c: 22.459 ± 0.003 Å
• α: 90°
• β: 99.284 ± 0.01°
• γ: 90°
• Cell volume: 9204 ± 2 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.1428
• Residual factor for significantly intense reflections: 0.1208
• Weighted residual factors for significantly intense reflections: 0.2692
• Weighted residual factors for all reflections included in the refinement: 0.2836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No