Information card for entry 7160734

Structure parameters

• Formula: C96 H192 N18 O12 S15
• Calculated formula: C96 H192 N18 O12 S15
• Title of publication: Thiosquaramides: dual-function ionophores for Zn²⁺ and Cl^- with ion dependent anti-microbial activity.
• Authors of publication: Luo, Xuanyang; Brennan, Luke E.; Hawes, Chris S.; Krämer, Tobias; Farragher, John; Robinson, Shane; Kavanagh, Kevin; Elmes, Robert B. P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 40
• Pages of publication: 9142 - 9151
• a: 17.4462 ± 0.0005 Å
• b: 17.4462 ± 0.0005 Å
• c: 40.0341 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10552.7 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No