Information card for entry 7251064

Structure parameters

• Formula: C11 H10 Cl N O3 S
• Calculated formula: C11 H10 Cl 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: 6.5431 ± 0.0008 Å
• b: 20.755 ± 0.003 Å
• c: 9.1169 ± 0.0012 Å
• α: 90°
• β: 106.423 ± 0.014°
• γ: 90°
• Cell volume: 1187.6 ± 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: 0.1025
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No