Information card for entry 1566204

Structure parameters

• Formula: C94 H112 F8 N2 O11 S
• Calculated formula: C94 H112 F8 N2 O11 S
• SMILES: S(=O)(=O)([O-])C.Fc1cc(cc(F)c1)c1c2OCOc3c(c4cc(F)cc(F)c4)c4OCOc5c(c6cc(F)cc(F)c6)c6OCOc7c(c8cc(F)cc(F)c8)c8OCOc1c1cc2[C@@H](c3cc4[C@H](c5cc6[C@@H](c7cc8[C@@H]1CCCCC)CCCCC)CCCC)CCCCC.N#CC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 23.0191 ± 0.0011 Å
• b: 22.9578 ± 0.0011 Å
• c: 32.8882 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17380.4 ± 1.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.1845
• Residual factor for significantly intense reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.3413
• Weighted residual factors for all reflections included in the refinement: 0.3788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No