Information card for entry 7132465

Structure parameters

• Formula: C10 H15 F3 O4
• Calculated formula: C10 H15 F3 O4
• SMILES: F[C@H]1[C@@H](O)[C@@H](F)[C@@H](OC(=O)CCC)[C@@H](F)[C@H]1O
• Title of publication: Synthesis and supramolecular properties of all-<i>cis</i>-2,4,6-trifluorocyclohexane-1,3,5-triol.
• Authors of publication: Haridas, Shyamkumar V.; von Delius, Max
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 606 - 609
• a: 6.4778 ± 0.0001 Å
• b: 8.9049 ± 0.0001 Å
• c: 19.2107 ± 0.0002 Å
• α: 90°
• β: 98.964 ± 0.001°
• γ: 90°
• Cell volume: 1094.62 ± 0.02 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 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: 0.0339
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No