Information card for entry 1570331

Structure parameters

• Formula: C26 H33 I N2 O10
• Calculated formula: C26 H33 I N2 O10
• Title of publication: <i>para</i>-Selective dearomatization of phenols by I(i)/I(iii) catalysis-based fluorination.
• Authors of publication: Stünkel, Timo; Siebold, Kathrin; Okumatsu, Daichi; Murata, Kazuki; Ruyet, Louise; Daniliuc, Constantin G.; Gilmour, Ryan
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 46
• Pages of publication: 13574 - 13580
• a: 7.0038 ± 0.0001 Å
• b: 15.9234 ± 0.0002 Å
• c: 28.8087 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3212.87 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: single crystal
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No