Information card for entry 7123165

Structure parameters

• Formula: C8 H8 I2 O2 S
• Calculated formula: C8 H8 I2 O2 S
• Title of publication: Diiodomethyl-sulfonyl moiety: An unexplored halogen bond-donor motif
• Authors of publication: Dichiarante, Valentina; Kaiho, Tatsuo; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Ursini, Maurizio
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 19.0268 ± 0.0007 Å
• b: 7.3586 ± 0.0003 Å
• c: 8.0423 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1126.01 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0145
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No