Information card for entry 7063516

Structure parameters

• Formula: C18 H13 F6 I N2 O6 S2
• Calculated formula: C18 H13 F6 I N2 O6 S2
• Title of publication: Base-mediated intramolecular aryl–aryl coupling in pyrazolyl-containing iodolium salts
• Authors of publication: Safinskaya, Yana V.; Il’in, Mikhail V.; Bolotin, Dmitrii S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 45
• Pages of publication: 19034 - 19039
• a: 9.9399 ± 0.0005 Å
• b: 10.6305 ± 0.0005 Å
• c: 11.8378 ± 0.0004 Å
• α: 64.339 ± 0.004°
• β: 84.268 ± 0.003°
• γ: 83.514 ± 0.004°
• Cell volume: 1118.45 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2504
• Weighted residual factors for all reflections included in the refinement: 0.2881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No