Information card for entry 7130014

Structure parameters

• Chemical name: qf12macro
• Formula: C174 H161 Cl F12 N24 O24
• Calculated formula: C174 H160.5 Cl F12 N24 O24
• SMILES: Fc1c2nc3C(=O)Nc4c(F)c5nc(C(=O)Nc6c(F)c7nc(C(=O)Nc8c(F)c9nc(C(=O)Nc%10c(F)c%11nc(C(=O)Nc%12c(F)c%13nc(C(=O)Nc%14c(F)c%15nc(C(=O)Nc%16c(F)c%17nc(C(=O)Nc%18c(F)c%19nc(C(=O)Nc%20c(F)c%21nc(C(=O)Nc%22c(F)c%23nc(C(=O)Nc%24c(F)c%25nc(C(=O)Nc1ccc2c(OCC(C)C)c3)cc(OCC(C)C)c%25cc%24)cc(OCC(C)C)c%23cc%22)cc(OCC(C)C)c%21cc%20)cc(OCC(C)C)c%19cc%18)cc(OCC(C)C)c%17cc%16)cc(OCC(C)C)c%15cc%14)cc(OCC(C)C)c%13cc%12)cc(OCC(C)C)c%11cc%10)cc(OCC(C)C)c9cc8)cc(OCC(C)C)c7cc6)cc(OCC(C)C)c5cc4.Clc1ccccc1
• Title of publication: Self-assembling figure-of-eight and pseudoplectoneme aromatic oligoamide ribbons
• Authors of publication: Yao, Chenhao; Kauffmann, Brice; Huc, Ivan; Ferrand, Yann
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 24.6529 ± 0.0008 Å
• b: 28.2336 ± 0.0008 Å
• c: 32.854 ± 0.001 Å
• α: 76.852 ± 0.002°
• β: 72.247 ± 0.003°
• γ: 74.951 ± 0.003°
• Cell volume: 20756.6 ± 1.2 ų
• Cell temperature: 135 K
• Ambient diffraction temperature: 135 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2792
• Residual factor for significantly intense reflections: 0.2225
• Weighted residual factors for significantly intense reflections: 0.4996
• Weighted residual factors for all reflections included in the refinement: 0.5454
• Goodness-of-fit parameter for all reflections included in the refinement: 2.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No