Information card for entry 7251069

Structure parameters

• Formula: C12 H11 Br I N O3 S
• Calculated formula: C12 H11 Br I 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: 13.6268 ± 0.0011 Å
• b: 6.7637 ± 0.0005 Å
• c: 15.8045 ± 0.0015 Å
• α: 90°
• β: 98.434 ± 0.009°
• γ: 90°
• Cell volume: 1440.9 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No