Information card for entry 1567616

Structure parameters

• Formula: C23 H15 F3 I2 N2 O3 S
• Calculated formula: C23 H15 F3 I2 N2 O3 S
• Title of publication: Pushing the limits of the hydrogen bond enhanced halogen bond—the case of the C–H hydrogen bond
• Authors of publication: Decato, Daniel A.; Sun, Jiyu; Boller, Madeleine R.; Berryman, Orion B.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 11156 - 11162
• a: 22.544 ± 0.003 Å
• b: 22.544 ± 0.003 Å
• c: 9.5927 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4875.3 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No