Information card for entry 7122853

Structure parameters

• Formula: C24 H20 Cl I2 N O5 S2
• Calculated formula: C24 H18 Cl I2 N O5 S2
• Title of publication: Methanesulfonyl-Polarized Halogen Bonding Enables Strong Halide Recognition in an Arylethynyl Anion Receptor
• Authors of publication: Lohrman, Jessica A.; Deng, Chun-Lin; Shear, Trevor A.; Zakharov, Lev; Haley, Michael M.; Johnson, Darren
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 5.057 ± 0.003 Å
• b: 15.197 ± 0.009 Å
• c: 17.789 ± 0.011 Å
• α: 79.501 ± 0.015°
• β: 89.107 ± 0.015°
• γ: 85.63 ± 0.02°
• Cell volume: 1340.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No