Information card for entry 1574703

Structure parameters

• Formula: C50 H55 O11 P2 S2
• Calculated formula: C50 H55 O11 P2 S2
• Title of publication: Flexible phosphonium and sulfonate pair-to-pair self-assembled ionic organic single crystals for iodine capture
• Authors of publication: Sun, Mingxia; Chen, Jia; Zhang, Ting; Xu, Wei; He, Jing; Zhang, Yunyun; Liu, Huifeng; Zhang, Shuang; Wang, Juanjuan; Li, Xin; Yang, Yali; Qiu, Hongdeng
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 11858 - 11869
• a: 13.4375 ± 0.0015 Å
• b: 19.787 ± 0.002 Å
• c: 18.4255 ± 0.0019 Å
• α: 90°
• β: 106.827 ± 0.002°
• γ: 90°
• Cell volume: 4689.4 ± 0.9 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No