Information card for entry 7714189

Structure parameters

• Formula: C9 H4 F6 I N O7 S
• Calculated formula: C9 H4 F6 I N O7 S
• Title of publication: Electrophilic Activation of Molecular Bromine Mediated by I(III)
• Authors of publication: Sharp-Bucknall, Lachlan; _, Tania; Sceney, Marcus; Barwise, Lachlan; Dutton, Jason Laurence
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.5843 ± 0.0001 Å
• b: 10.5374 ± 0.0002 Å
• c: 15.399 ± 0.0002 Å
• α: 90°
• β: 91.246 ± 0.001°
• γ: 90°
• Cell volume: 1554.83 ± 0.04 ų
• Cell temperature: 250 ± 0.1 K
• Ambient diffraction temperature: 250 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No