Information card for entry 1563675

Structure parameters

• Formula: C8 H11 F5
• Calculated formula: C8 H11 F5
• SMILES: F[C@@H]1[C@@H]([C@H](F)[C@H](F)[C@H](F)[C@@H]1F)CC
• 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: 15.594 ± 0.007 Å
• b: 12.835 ± 0.007 Å
• c: 8.557 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1712.7 ± 1.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No