Information card for entry 7159502

Structure parameters

• Formula: C16 H15 N O3 Se
• Calculated formula: C16 H15 N O3 Se
• SMILES: [Se](c1c(OC)cc(OC)cc1OC)c1ccc(C#N)cc1
• Title of publication: Metal-free and atom-efficient protocol for diarylation of selenocyanate by diaryliodonium salts.
• Authors of publication: Radzhabov, Amirbek D.; Soldatova, Natalia S.; Ivanov, Daniil M.; Yusubov, Mekhman S.; Kukushkin, Vadim Yu; Postnikov, Pavel S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 33
• Pages of publication: 6743 - 6749
• a: 14.6406 ± 0.0009 Å
• b: 4.3593 ± 0.0003 Å
• c: 23.6861 ± 0.0019 Å
• α: 90°
• β: 104.016 ± 0.008°
• γ: 90°
• Cell volume: 1466.71 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0925
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No