Information card for entry 4023252

Structure parameters

• Formula: C13 H20 F9 N O3
• Calculated formula: C13 H20 F9 N O3
• SMILES: FC(F)(F)[C@]1(O[C@](C[C@](O)(C1)C(F)(F)F)(C(F)(F)F)C)[O-].C(C)[NH2+]CC.FC(F)(F)[C@@]1(O[C@@](C[C@@](O)(C1)C(F)(F)F)(C(F)(F)F)C)[O-].C(C)[NH2+]CC
• Title of publication: Trimerization Products of Trifluoroacetone: Critical Solvent Effect on Position and Kinetics of Anomeric Equilibria
• Authors of publication: Pierre-Loïc Saaidi; Mathieu Guyonnet; Erwann Jeanneau; Paul Fleurat-Lessard; Jens Hasserodt
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1209 - 1216
• a: 20.3777 ± 0.0004 Å
• b: 8.6582 ± 0.0002 Å
• c: 20.9518 ± 0.00029 Å
• α: 90°
• β: 104.932 ± 0.001°
• γ: 90°
• Cell volume: 3571.79 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0112
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No