Information card for entry 1560135

Structure parameters

• Chemical name: tetrasucc
• Formula: C167 H154 Cl3 F4 N34 O30
• Calculated formula: C167 H153.5 Cl3 F4 N34 O30
• SMILES: ClC(Cl)Cl.FC(F)(C(F)(F)C(=O)O)C(=O)[O-].O=C(Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1nc(NC(=O)c2nc3nc(NC(=O)c4nc5nc(NC(=O)c6nc(c7nnc(cc7)c7nc(ccc7)C(=O)Nc7nc8nc(C(=O)Nc9nc%10nc(C(=O)Nc%11nc(NC(=O)c%12cc(OCC(C)C)c%13c(n%12)c(NC(=O)c%12nc%14c(NC(=O)c%15nc%16c(N(=O)=O)cccc%16c(OCC(C)C)c%15)cccc%14c(OCC(C)C)c%12)ccc%13)ccc%11)cc(OCC(C)C)c%10cc9)cc(OCC(C)C)c8cc7)ccc6)ccc5c(OCC(C)C)c4)ccc3c(OCC(C)C)c2)ccc1)c1nc2c(c(OCC(C)C)c1)cccc2NC(=O)c1[nH+]c2c(N(=O)=O)cccc2c(OCC(C)C)c1
• Title of publication: Sensing a binding event through charge transport variations using an aromatic oligoamide capsule
• Authors of publication: Mateus, Pedro; Jacquet, Antoine; Méndez-Ardoy, Alejandro; Boulloy, Alice; Kauffmann, Brice; Pecastaings, Gilles; Buffeteau, Thierry; Ferrand, Yann; Bassani, Dario M.; Huc, Ivan
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3743 - 3750
• a: 22.99 ± 0.005 Å
• b: 45.82 ± 0.009 Å
• c: 40.8 ± 0.008 Å
• α: 90°
• β: 90.92 ± 0.03°
• γ: 90°
• Cell volume: 42973 ± 15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1869
• Residual factor for significantly intense reflections: 0.1398
• Weighted residual factors for significantly intense reflections: 0.3874
• Weighted residual factors for all reflections included in the refinement: 0.4165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.524
• Diffraction radiation wavelength: 0.7227 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No