Information card for entry 4031837

Structure parameters

• Formula: C24 F16 S8
• Calculated formula: C24 F16 S8
• SMILES: S1Sc2c(c(c(SSc3c(c(c(SSc4c(c(c(SSc5c(c(c1c(c5F)F)F)F)c(c4F)F)F)F)c(F)c3F)F)F)c(c2F)F)F)F
• Title of publication: On-Demand Cyclophanes: Substituent-Directed Self-Assembling, Folding, and Binding.
• Authors of publication: Skowron, Pierre-Thomas; Dumartin, Melissa; Jeamet, Emeric; Perret, Florent; Gourlaouen, Christophe; Baudouin, Anne; Fenet, Bernard; Naubron, Jean-Valère; Fotiadu, Frédéric; Vial, Laurent; Leclaire, Julien
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 654 - 661
• a: 13.2491 ± 0.0008 Å
• b: 13.2491 ± 0.0008 Å
• c: 16.54 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2903.4 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0281
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No