Information card for entry 7122854

Structure parameters

• Formula: C24 H18 I3 N O4 S2
• Calculated formula: C24 H18 I3 N O4 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: 8.5565 ± 0.0005 Å
• b: 13.3964 ± 0.0008 Å
• c: 13.6335 ± 0.0008 Å
• α: 64.031 ± 0.004°
• β: 79.229 ± 0.004°
• γ: 86.953 ± 0.004°
• Cell volume: 1379.49 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No