Information card for entry 1569826

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: 13.1495 ± 0.0001 Å
• b: 8.9685 ± 0.0001 Å
• c: 14.6148 ± 0.0001 Å
• α: 90°
• β: 102.842 ± 0.001°
• γ: 90°
• Cell volume: 1680.43 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No