Information card for entry 1566878

Structure parameters

• Formula: C12 H8 Cl I O3 S
• Calculated formula: C12 H8 Cl 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: 6.0981 ± 0.0001 Å
• b: 8.1137 ± 0.0001 Å
• c: 25.8853 ± 0.0003 Å
• α: 94.961 ± 0.001°
• β: 93.997 ± 0.001°
• γ: 91.858 ± 0.001°
• Cell volume: 1271.9 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No