Information card for entry 1574135

Structure parameters

• Formula: C21 H12 I N Se
• Calculated formula: C21 H12 I N Se
• SMILES: Ic1c(c2c3ccccc3ccc2[Se]C#N)c2c(cc1)cccc2
• 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: 10.9435 ± 0.0001 Å
• b: 10.9435 ± 0.0001 Å
• c: 14.7482 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1766.25 ± 0.03 ų
• Cell temperature: 292.96 ± 0.13 K
• Ambient diffraction temperature: 292.96 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No