Information card for entry 1569823

Structure parameters

• Formula: C13 H13 Br Cl F2 N2 O3 S
• Calculated formula: C13 H13 Br Cl F2 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: 13.1627 ± 0.0002 Å
• b: 8.95812 ± 0.00018 Å
• c: 14.5445 ± 0.0003 Å
• α: 90°
• β: 105.584 ± 0.002°
• γ: 90°
• Cell volume: 1651.94 ± 0.06 ų
• Cell temperature: 100 ± 0.11 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: 0.0363
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No