Information card for entry 7123168

Structure parameters

• Formula: C28 H28 I4 N2 O4 S2
• Calculated formula: C28 H28 I4 N2 O4 S2
• 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: 16.4024 ± 0.0009 Å
• b: 5.6825 ± 0.0004 Å
• c: 19.6574 ± 0.0011 Å
• α: 90°
• β: 113.993 ± 0.002°
• γ: 90°
• Cell volume: 1673.89 ± 0.18 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No