Information card for entry 7250523

Structure parameters

• Formula: C18 H44 N2 O9 Se2
• Calculated formula: C18 H44 N2 O9 Se2
• 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: 15.5015 ± 0.0001 Å
• b: 10.08722 ± 0.00006 Å
• c: 16.80632 ± 0.00011 Å
• α: 90°
• β: 102.767 ± 0.0006°
• γ: 90°
• Cell volume: 2562.98 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No