Information card for entry 2312683

Structure parameters

• Chemical name: 1-Methyl-3-(3-oxo-2,3-dihydro-1,2-benzoselenazol-2-yl)pyridin-1-ium iodide
• Formula: C13 H11 I N2 O Se
• Calculated formula: C13 H11 I N2 O Se
• 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: 7.0926 ± 0.0001 Å
• b: 8.1329 ± 0.0001 Å
• c: 11.8376 ± 0.0001 Å
• α: 84.618 ± 0.001°
• β: 82.243 ± 0.001°
• γ: 77.756 ± 0.001°
• Cell volume: 659.695 ± 0.014 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0351
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No