Information card for entry 1569827

Structure parameters

• Formula: C13 H9 F4 I2 N O2 S
• Calculated formula: C13 H9 F4 I2 N O2 S
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.S(=O)(=O)(Nc1ccccc1)C
• Title of publication: Halogen Bonding in Sulphonamide Co-Crystals: X···π Preferred over X···O/N?
• Authors of publication: Heinen, Tobias; Merzenich, Sarah; Kwill, Angelina; Vasylyeva, Vera
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2023
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 5910
• a: 5.6059 ± 0.0002 Å
• b: 16.1462 ± 0.0004 Å
• c: 18.2847 ± 0.0004 Å
• α: 90°
• β: 93.083 ± 0.002°
• γ: 90°
• Cell volume: 1652.63 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0273
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No