Information card for entry 1567614

Structure parameters

• Formula: C24 H16 F3 I2 N O3 S
• Calculated formula: C24 H16 F3 I2 N O3 S
• SMILES: Ic1c(cccc1)C#Cc1c(c(c[n+](c1)C)C#Cc1c(I)cccc1)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 7.2077 ± 0.0005 Å
• b: 12.3954 ± 0.0008 Å
• c: 14.0967 ± 0.0009 Å
• α: 98.565 ± 0.002°
• β: 101.823 ± 0.002°
• γ: 91.413 ± 0.002°
• Cell volume: 1216.98 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0441
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• 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: No
• Has Fobs: No