Information card for entry 7130253

Structure parameters

• Formula: C33 H57 F3 O3
• Calculated formula: C33 H57 F3 O3
• SMILES: F[C@@H]1C([C@H](F)C([C@H](F)C1CCCOC1CCCCC1)CCCOC1CCCCC1)CCCOC1CCCCC1
• Title of publication: Janus faced fluorocyclohexanes for supramolecular assembly: Synthesis and solid state structures of equatorial mono-, di- and tri alkylated cyclohexanes and with tri-axial C-F bonds to impart polarity.
• Authors of publication: Poskin, Thomas J.; Piscelli, Bruno A.; Yoshida, Keigo; Cordes, David Bradford; Slawin, Alexandra; Cormanich, Rodrigo A.; Yamada, Shigeyuki; O'Hagan, David
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 19.1482 ± 0.0008 Å
• b: 4.711 ± 0.0002 Å
• c: 19.567 ± 0.0009 Å
• α: 90°
• β: 117.937 ± 0.006°
• γ: 90°
• Cell volume: 1559.39 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No