Information card for entry 4031147

Structure parameters

• Formula: C18 H13 Cl F17 N O2 S
• Calculated formula: C18 H13 Cl F17 N O2 S
• SMILES: S(=O)(=O)(N(Cl)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(cc1)C
• 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: 5.9298 ± 0.0001 Å
• b: 9.006 ± 0.0002 Å
• c: 44.0769 ± 0.0011 Å
• α: 90°
• β: 90.116 ± 0.001°
• γ: 90°
• Cell volume: 2353.87 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0729
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No