Information card for entry 4031146

Structure parameters

• Formula: C18 H14 F17 N O2 S
• Calculated formula: C18 H14 F17 N O2 S
• Title of publication: Fluorous Analogue of Chloramine-T: Preparation, X-ray Structure Determination, and Use as an Oxidant for Radioiodination and s-Tetrazine Synthesis.
• Authors of publication: Dzandzi, James P. K.; Beckford Vera, Denis R.; Genady, Afaf R.; Albu, Silvia A.; Eltringham-Smith, Louise J; Capretta, Alfredo; Sheffield, William P.; Valliant, John F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7117 - 7125
• a: 21.9809 ± 0.0006 Å
• b: 5.6654 ± 0.0001 Å
• c: 18.7773 ± 0.0005 Å
• α: 90°
• β: 94.717 ± 0.001°
• γ: 90°
• Cell volume: 2330.43 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No