Information card for entry 1566207

Structure parameters

• Formula: C78 H71 F12 N O8
• Calculated formula: C77.5 H70 F12 N O8
• SMILES: Fc1c(F)c(F)cc(c1)c1c2OCOc3c(c4cc(F)c(F)c(F)c4)c4OCOc5c(c6cc(F)c(F)c(F)c6)c6OCOc7c(c8cc(F)c(F)c(F)c8)c8OCOc1c1cc2[C@@H](c3cc4[C@@H](c5cc6[C@H](c7cc8[C@@H]1CCCCC)CCCC)CCCCC)CCCCC.N#CC
• Title of publication: Nonspherical anion sequestration by C–H hydrogen bonding
• Authors of publication: Mirzaei, Saber; Espinoza Castro, Victor M.; Hernández Sánchez, Raúl
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 22.7987 ± 0.0009 Å
• b: 33.305 ± 0.0013 Å
• c: 21.422 ± 0.0008 Å
• α: 90°
• β: 94.928 ± 0.002°
• γ: 90°
• Cell volume: 16205.8 ± 1.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• 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: 0.3687
• Residual factor for significantly intense reflections: 0.2069
• Weighted residual factors for significantly intense reflections: 0.4897
• Weighted residual factors for all reflections included in the refinement: 0.5748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.363
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No