Information card for entry 7250522

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: 16.7423 ± 0.0002 Å
• b: 5.11409 ± 0.00007 Å
• c: 18.4872 ± 0.0003 Å
• α: 90°
• β: 118.292 ± 0.0019°
• γ: 90°
• Cell volume: 1393.81 ± 0.04 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0193
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No