Information card for entry 7160733

Structure parameters

• Formula: C12 H20 N2 S2
• Calculated formula: C12 H20 N2 S2
• 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: 8.4881 ± 0.0012 Å
• b: 6.8098 ± 0.0009 Å
• c: 12.4405 ± 0.0017 Å
• α: 90°
• β: 103.668 ± 0.004°
• γ: 90°
• Cell volume: 698.73 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No