Information card for entry 7250517

Structure parameters

• Formula: C5 H7 N O4 Se
• Calculated formula: C5 H7 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: 19.8196 ± 0.0002 Å
• b: 6.2682 ± 0.0001 Å
• c: 13.2167 ± 0.0002 Å
• α: 90°
• β: 109.059 ± 0.001°
• γ: 90°
• Cell volume: 1551.95 ± 0.04 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: 0.0279
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No