Information card for entry 4023250

Structure parameters

• Formula: C9 H9 F9 O3
• Calculated formula: C9 H9 F9 O3
• SMILES: C([C@@]1(C[C@](C(F)(F)F)(C[C@](C(F)(F)F)(C)O1)O)O)(F)(F)F.C([C@]1(C[C@@](C(F)(F)F)(C[C@@](C(F)(F)F)(C)O1)O)O)(F)(F)F
• 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: 7.6113 ± 0.0003 Å
• b: 9.9494 ± 0.0003 Å
• c: 16.4236 ± 0.0005 Å
• α: 90°
• β: 102.074 ± 0.002°
• γ: 90°
• Cell volume: 1216.21 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No