Information card for entry 7131747

Structure parameters

• Formula: C52.88 H61.51 Cl0.24 F6 N4 O5.88 S2
• Calculated formula: C52.878 H61.512 Cl0.244 F6 N4 O5.878 S2
• Title of publication: Photoswitching of halide-binding affinity and selectivity in dithienylethene-strapped calix[4]pyrrole.
• Authors of publication: Villarón, David; Brugman, Guido E. A.; Siegler, Maxime A.; Wezenberg, Sander J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 17.4447 ± 0.0004 Å
• b: 17.5229 ± 0.0004 Å
• c: 16.5312 ± 0.0003 Å
• α: 90°
• β: 91.766 ± 0.002°
• γ: 90°
• Cell volume: 5050.89 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No