Information card for entry 1566876

Structure parameters

• Formula: C15 H15 I O3 S
• Calculated formula: C15 H15 I O3 S
• Title of publication: Zwitterionic iodonium species afford halogen bond-based porous organic frameworks
• Authors of publication: Soldatova, Natalia S.; Postnikov, Pavel S.; Ivanov, Daniil M.; Semyonov, Oleg V.; Kukurina, Olga S.; Guselnikova, Olga; Yamauchi, Yusuke; Wirth, Thomas; Zhdankin, Viktor V.; Yusubov, Mekhman S.; Gomila, Rosa M.; Frontera, Antonio; Resnati, Giuseppe; Kukushkin, Vadim Yu.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 20.7704 ± 0.0004 Å
• b: 20.7704 ± 0.0004 Å
• c: 21.5736 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8060.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0283
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No