Information card for entry 1554576

Structure parameters

• Formula: C10 H8 N2 Se
• Calculated formula: C10 H8 N2 Se
• SMILES: C[Se]c1c2ccc(cc2[nH]c1)C#N
• Title of publication: Copper-catalyzed direct and odorless selenylation with a sodium selenite-based reagent
• Authors of publication: Cao, Yuan; Liu, Jie; Liu, Fanmin; Jiang, Lvqi; Yi, Wenbin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 825
• a: 7.15 ± 0.005 Å
• b: 11.643 ± 0.007 Å
• c: 12.098 ± 0.008 Å
• α: 90°
• β: 95.268 ± 0.013°
• γ: 90°
• Cell volume: 1002.9 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No