Information card for entry 7129391

Structure parameters

• Formula: C24 H15 F7 I2 N2 O6 S2
• Calculated formula: C24 H15 F7 I2 N2 O6 S2
• SMILES: Ic1c[n+](ccc1C#Cc1cc(C#Cc2c(I)c[n+](cc2)C)cc(F)c1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Halogen Bonding Organocatalysis Enhanced through Intramolecular Hydrogen Bonds
• Authors of publication: Riel, Asia Marie S.; Decato, Daniel Adam; Sun, Jiyu; Berryman, Orion
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 22.3717 ± 0.0018 Å
• b: 12.7201 ± 0.001 Å
• c: 10.8086 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3075.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No