Information card for entry 1563674

Structure parameters

• Formula: C14 H16 F10
• Calculated formula: C14 H16 F10
• SMILES: [C@@H]1([C@H]([C@H]([C@H]([C@H]([C@H]1F)F)F)F)F)CC[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H]([C@@H]1F)F)F)F)F
• Title of publication: Supramolecular packing of alkyl substituted Janus face all-cis 2,3,4,5,6-pentafluorocyclohexyl motifs
• Authors of publication: Clark, Joshua L.; Taylor, Alaric; Geddis, Ailsa; Neyyappadath, Rifahath M.; Piscelli, Bruno A.; Yu, Cihang; Cordes, David B.; Slawin, Alexandra M. Z.; Cormanich, Rodrigo A.; Guldin, Stefan; O'Hagan, David
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.3268 ± 0.0009 Å
• b: 11.835 ± 0.0016 Å
• c: 9.9391 ± 0.0016 Å
• α: 90°
• β: 103.293 ± 0.016°
• γ: 90°
• Cell volume: 724.28 ± 0.19 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• 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: 0.2141
• Residual factor for significantly intense reflections: 0.1179
• Weighted residual factors for significantly intense reflections: 0.2865
• Weighted residual factors for all reflections included in the refinement: 0.3811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No