Information card for entry 7251070

Structure parameters

• Formula: C12 H12 Br N O3 S
• Calculated formula: C12 H12 Br N O3 S
• Title of publication: Halopyridinium cations as bifunctional donors of halogen and hydrogen bonds in salts with benzenesulfonic and p-toluenesulfonic acids
• Authors of publication: Čulig, Matija; Nemec, Vinko; Bregovic, Nikola; Cinčić, Dominik
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 7.518 ± 0.001 Å
• b: 19.441 ± 0.003 Å
• c: 9.745 ± 0.0012 Å
• α: 90°
• β: 111.921 ± 0.014°
• γ: 90°
• Cell volume: 1321.3 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• 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: 0.1162
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No