Information card for entry 1569824

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)(NC)c1ccccc1
• 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: 8.9617 ± 0.0001 Å
• b: 5.8243 ± 0.0001 Å
• c: 32.1685 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1679.06 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No