Information card for entry 7135677

Structure parameters

• Formula: C22 H34 N6 O8 S2
• Calculated formula: C22 H34 N6 O8 S2
• Title of publication: Squaratides: a tunable platform for anion binding in peptide-inspired macrocycles.
• Authors of publication: Mohammed, Farhad Ali; Tong, Hua; Hawes, Chris S.; Bhattacharya, Shayon; Thompson, Damien; Jolliffe, Katrina A.; Elmes, Robert B. P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2026
• Journal volume: 62
• Journal issue: 33
• Pages of publication: 8417 - 8421
• a: 8.8611 ± 0.0003 Å
• b: 10.5198 ± 0.0004 Å
• c: 15.0198 ± 0.0005 Å
• α: 90°
• β: 103.077 ± 0.001°
• γ: 90°
• Cell volume: 1363.79 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No