Information card for entry 1574136

Structure parameters

• Formula: C22 H21 I N2 O Se
• Calculated formula: C22 H21 I N2 O Se
• Title of publication: Observation of the solvent enantio-isotope effect in asymmetric ring-opening of cyclic diaryliodoniums with selenocyanate
• Authors of publication: Li, Yuanyuan; Tao, Chenyu; Duan, Longhui; Gu, Zhenhua
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 6488 - 6494
• a: 9.3735 ± 0.0005 Å
• b: 11.1993 ± 0.0006 Å
• c: 11.3482 ± 0.0005 Å
• α: 63.903 ± 0.005°
• β: 80.905 ± 0.004°
• γ: 86.542 ± 0.004°
• Cell volume: 1056.34 ± 0.1 ų
• Cell temperature: 293.3 ± 0.5 K
• Ambient diffraction temperature: 293.3 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.2514
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No