Information card for entry 7251063

Structure parameters

• Formula: C12 H12 Cl N O3 S
• Calculated formula: C12 H12 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: 6.5344 ± 0.001 Å
• b: 9.1056 ± 0.0014 Å
• c: 11.7424 ± 0.0019 Å
• α: 100.892 ± 0.013°
• β: 91.458 ± 0.013°
• γ: 105.79 ± 0.014°
• Cell volume: 658.01 ± 0.19 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No