Information card for entry 1569822

Structure parameters

• Formula: C13 H13 Cl F2 I N2 O3 S
• Calculated formula: C13 H13 Cl F2 I N2 O3 S
• 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: 16.9967 ± 0.0002 Å
• b: 8.9025 ± 0.0001 Å
• c: 22.2511 ± 0.0003 Å
• α: 90°
• β: 95.965 ± 0.001°
• γ: 90°
• Cell volume: 3348.65 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0186
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No