Information card for entry 7251071

Structure parameters

• Formula: C11 H10 I N O3 S
• Calculated formula: C11 H10 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: 12.925 ± 0.0007 Å
• b: 9.7288 ± 0.0011 Å
• c: 21.2989 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2678.2 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No