Information card for entry 2312684

Structure parameters

• Chemical name: 1-Methyl-3-(3-oxo-2,3-dihydro-1,2-benzoselenazol-2-yl)pyridin-1-ium toluenesulfonate trihydrate
• Formula: C20 H24 N2 O7 S Se
• Calculated formula: C20 H24 N2 O7 S Se
• SMILES: c12c(cccc1)C(=O)N(c1c[n+](ccc1)C)[Se]2.O=S(=O)(c1ccc(cc1)C)[O-].O.O.O
• Title of publication: High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivatives.
• Authors of publication: Xu, Ruyi; Fellowes, Thomas; White, Jonathan M.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 2
• Pages of publication: 43 - 51
• a: 6.9412 ± 0.0003 Å
• b: 12.1279 ± 0.0004 Å
• c: 13.5994 ± 0.0003 Å
• α: 70.426 ± 0.003°
• β: 83.774 ± 0.003°
• γ: 83.585 ± 0.003°
• Cell volume: 1068.83 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No