Information card for entry 1563678

Structure parameters

• Formula: C19 H33 F5 O
• Calculated formula: C19 H33 F5 O
• SMILES: F[C@@H]1[C@H]([C@H](F)[C@H](F)[C@H](F)[C@@H]1F)CCCCCCCCCCCCCO
• 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: 5.5481 ± 0.0006 Å
• b: 5.5766 ± 0.0006 Å
• c: 62.078 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1920.7 ± 0.4 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2012
• Residual factor for significantly intense reflections: 0.1806
• Weighted residual factors for significantly intense reflections: 0.4689
• Weighted residual factors for all reflections included in the refinement: 0.4893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.809
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No