Information card for entry 2102201

Structure parameters

• Chemical name: dihydroxy phenylselenonium 4-methylphenyl sulfonate
• Formula: C13 H14 O5 S Se
• Calculated formula: C13 H14 O5 S Se
• SMILES: [Se+](O)(O)c1ccccc1.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Structural characterization of protonated benzeneseleninic acid, the dihydroxyselenonium ion
• Authors of publication: Sørensen, Henning Osholm; Stuhr-Hansen, Nicolai; Henriksen, Lars; Larsen, Sine
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1029 - 1034
• a: 5.8838 ± 0.0011 Å
• b: 16.0925 ± 0.0019 Å
• c: 14.929 ± 0.002 Å
• α: 90°
• β: 95.547 ± 0.015°
• γ: 90°
• Cell volume: 1406.9 ± 0.4 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 2.386
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes