Information card for entry 1569564

Structure parameters

• Formula: C25 H13 F6 I2 N
• Calculated formula: C25 H13 F6 I2 N
• SMILES: Ic1ccc(cc1C#Cc1c(N)c(cc(c1)C)C#Cc1c(I)ccc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: The interplay between hydrogen and halogen bonding: substituent effects and their role in the hydrogen bond enhanced halogen bond.
• Authors of publication: Sun, Jiyu; Decato, Daniel A.; Bryantsev, Vyacheslav S.; John, Eric A.; Berryman, Orion B.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 33
• Pages of publication: 8924 - 8935
• a: 18.182 ± 0.004 Å
• b: 4.5894 ± 0.001 Å
• c: 29.337 ± 0.006 Å
• α: 90°
• β: 106.945 ± 0.004°
• γ: 90°
• Cell volume: 2341.7 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No