Information card for entry 2312685

Structure parameters

• Formula: C12 H8 N2 O Se
• Calculated formula: C12 H8 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: 6.1074 ± 0.0001 Å
• b: 14.2227 ± 0.0003 Å
• c: 12.0621 ± 0.0002 Å
• α: 90°
• β: 103.588 ± 0.002°
• γ: 90°
• Cell volume: 1018.43 ± 0.03 ų
• Cell temperature: 100.1 ± 0.2 K
• Ambient diffraction temperature: 100.15 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: 0.0223
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.0226
• Weighted residual factors for all reflections included in the refinement: 0.0233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No