Information card for entry 1567613

Structure parameters

• Formula: C22 H14 I3 N
• Calculated formula: C22 H14 I3 N
• 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: 21.0383 ± 0.0012 Å
• b: 13.782 ± 0.0008 Å
• c: 7.3031 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2117.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No