Information card for entry 1567611

Structure parameters

• Formula: C23 H14 F3 I2 N O3 S
• Calculated formula: C23 H14 F3 I2 N O3 S
• SMILES: Ic1c(C#Cc2[n+](c(ccc2)C#Cc2c(I)cccc2)C)cccc1.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: 8.5783 ± 0.0004 Å
• b: 11.1636 ± 0.0006 Å
• c: 13.3063 ± 0.0007 Å
• α: 74.307 ± 0.002°
• β: 71.324 ± 0.002°
• γ: 79.269 ± 0.002°
• Cell volume: 1155.23 ± 0.1 ų
• Cell temperature: 100 ± 2 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: 0.0451
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No