Information card for entry 7250518

Structure parameters

• Formula: C5 H6 N O4 Se
• Calculated formula: C5 H6 N O4 Se
• Title of publication: Proton Delocalization in Short Hydrogen Bonds Assembling HSeO4– Anions into Supramolecular Adducts
• Authors of publication: Beccaria, Roberta; Pizzi, Andrea; Chakalov, Edem R.; Resnati, Giuseppe; Tolstoy, Peter
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 18.0562 ± 0.0002 Å
• b: 5.15783 ± 0.00005 Å
• c: 16.9795 ± 0.0002 Å
• α: 90°
• β: 115.277 ± 0.0014°
• γ: 90°
• Cell volume: 1429.91 ± 0.03 ų
• Cell temperature: 298.01 ± 0.1 K
• Ambient diffraction temperature: 298.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No