Information card for entry 7250195

Structure parameters

• Formula: C10 H10 N2 O3
• Calculated formula: C10 H10 N2 O3
• Title of publication: Negative thermal expansion and linear compressibility in 1H-imidazol-3-ium 2-hydroxybenzoate with a helical network of hydrogen bonds
• Authors of publication: Zieba, Sylwia; Dubis, Alina Teresa; Rusek, Michalina; Katrusiak, Andrzej; Gzella, Andrzej K.; Lapinski, Andrzej
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 11.562 ± 0.003 Å
• b: 10.656 ± 0.019 Å
• c: 14.409 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1775 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1670000 ± 2 kPa
• Number of distinct elements: 4
• 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: 0.2221
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No