Information card for entry 7064357

Structure parameters

• Formula: C15 H12 I N O Se
• Calculated formula: C15 H12 I N O Se
• Title of publication: Catalyst-free direct C-H selenoxylation of (hetero)arenes
• Authors of publication: Yue, Yi kun; Zhang, Yixin; Li, Weijie; Lu, Zhande; Jin, Yiyang; Hu, Botao; Yang, Lu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• a: 8.215 ± 0.00017 Å
• b: 18.6047 ± 0.0003 Å
• c: 10.3154 ± 0.00018 Å
• α: 90°
• β: 110.984 ± 0.002°
• γ: 90°
• Cell volume: 1472.02 ± 0.05 ų
• Cell temperature: 295.53 ± 0.1 K
• Ambient diffraction temperature: 295.53 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0811
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1987
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No