Information card for entry 1566877

Structure parameters

• Formula: C14 H13 I O3 S
• Calculated formula: C14 H13 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: 7.0964 ± 0.0001 Å
• b: 23.1449 ± 0.0004 Å
• c: 8.145 ± 0.0001 Å
• α: 90°
• β: 97.033 ± 0.002°
• γ: 90°
• Cell volume: 1327.71 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No