Information card for entry 2219164

Structure parameters

• Chemical name: Diethyl [2,2,2-trifluoro-1-phenylsulfonylamino-1-(trifluoromethyl)ethyl]phosphonate
• Formula: C13 H16 F6 N O5 P S
• Calculated formula: C13 H16 F6 N O5 P S
• SMILES: P(=O)(C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F)(OCC)OCC
• Title of publication: Diethyl [2,2,2-trifluoro-1-phenylsulfonylamino-1-(trifluoromethyl)ethyl]phosphonate
• Authors of publication: Wijeyesakere, Sanjeeva J.; Nasser, Faik A.; Kampf, Jeff W.; Aksinenko, Alexey Y.; Sokolov, Vladimir B.; Malygin, Vladimir V.; Makhaeva, Galina F.; Richardson, Rudy J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1425
• a: 11.6913 ± 0.0015 Å
• b: 10.1375 ± 0.0013 Å
• c: 15.5955 ± 0.0019 Å
• α: 90°
• β: 93.264 ± 0.002°
• γ: 90°
• Cell volume: 1845.4 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0335
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes