Information card for entry 7123167

Structure parameters

• Formula: C18 H16 I2 N2 O2 S
• Calculated formula: C18 H16 I2 N2 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: 8.6591 ± 0.0008 Å
• b: 9.7178 ± 0.0008 Å
• c: 13.0375 ± 0.0015 Å
• α: 93.59 ± 0.005°
• β: 96.031 ± 0.005°
• γ: 114.648 ± 0.005°
• Cell volume: 984.7 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No