Information card for entry 1569570

Structure parameters

• Formula: C48 H63 Cl F6 I2 N2
• Calculated formula: C48 H63 Cl F6 I2 N2
• SMILES: Ic1ccc(cc1C#Cc1c(N)c(ccc1)C#Cc1c(I)ccc(c1)C(F)(F)F)C(F)(F)F.[Cl-].[N+](CCCCCC)(CCCCCC)(CCCCCC)CCCCCC
• 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: 8.2189 ± 0.0005 Å
• b: 22.0601 ± 0.0014 Å
• c: 26.8587 ± 0.0018 Å
• α: 90°
• β: 93.235 ± 0.002°
• γ: 90°
• Cell volume: 4862 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No