Information card for entry 2200426

Structure parameters

• Chemical name: 3,5-Dihydroxy-3,5-bis(trifluoromethyl)-1,2-dioxolane 1,4-dioxane
• Formula: C9 H12 F6 O6
• Calculated formula: C9 H12 F6 O6
• SMILES: C([C@@]1(C[C@@](C(F)(F)F)(OO1)O)O)(F)(F)F.C1COCCO1.C([C@]1(C[C@](C(F)(F)F)(OO1)O)O)(F)(F)F.C1COCCO1
• Title of publication: 3,5-Dihydroxy-3,5-bis(trifluoromethyl)-1,2-dioxolane–1,4-dioxane (1/1) at 173K
• Authors of publication: Dickman, Michael H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o636 - o637
• a: 8.1997 ± 0.0003 Å
• b: 18.2477 ± 0.0006 Å
• c: 8.8871 ± 0.0003 Å
• α: 90°
• β: 95.798 ± 0.001°
• γ: 90°
• Cell volume: 1322.94 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1047
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes