Information card for entry 1569572

Structure parameters

• Formula: C41 H46 Cl F9 I2 N2
• Calculated formula: C41 H46 Cl F9 I2 N2
• SMILES: Ic1ccc(cc1C#Cc1c(N)c(cc(c1)C(F)(F)F)C#Cc1c(I)ccc(c1)C(F)(F)F)C(F)(F)F.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 8.0763 ± 0.0005 Å
• b: 15.6429 ± 0.0011 Å
• c: 17.8668 ± 0.0012 Å
• α: 73.593 ± 0.002°
• β: 87.048 ± 0.002°
• γ: 88.27 ± 0.002°
• Cell volume: 2162.2 ± 0.3 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No