Information card for entry 4126575

Structure parameters

• Formula: C240 H248 Cl6 N48 O44
• Calculated formula: C240 H248 Cl6 N48 O44
• SMILES: C(=O)(Nc1cccc2c(cc(C(=O)Nc3cccc4c(cc(C(=O)Nc5nc(NC(=O)c6nc7nc(NC(=O)c8nc9nc(NC(=O)c%10nc%11c(c(c%10)OCC(C)C)cc%10c(cc(C(=O)Nc%12cc(c(Nc%13nc(Nc%14c(cc(NC(=O)Nc%15cc(c(Nc%16nc(Nc%17c(cc(NC(=O)c%18nc%19c(c(c%18)OCC(C)C)cc%18c(cc(C(=O)Nc%20nc%21nc(C(=O)Nc%22nc%23nc(C(=O)Nc%24nc(NC(=O)c%25nc%26c(c(c%25)OCC(C)C)cccc%26NC(=O)c%25nc%26c(c(c%25)OCC(C)C)cccc%26NC(=O)c%25nc%26c(c(c%25)OCC(C)C)cccc%26N(=O)=O)ccc%24)cc(c%23cc%22)OCC(C)C)cc(c%21cc%20)OCC(C)C)nc%18c%19C)OCC(C)C)cc%17C)C)c(cc%16N(=O)=O)N(=O)=O)c(c%15)C)C)cc%14C)C)c(cc%13N(=O)=O)N(=O)=O)c(c%12)C)C)nc%10c%11C)OCC(C)C)ccc9c(c8)OCC(C)C)ccc7c(c6)OCC(C)C)ccc5)nc34)OCC(C)C)nc12)OCC(C)C)c1nc2c(c(c1)OCC(C)C)cccc2N(=O)=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.OC.CO.OC
• Title of publication: Controlling Dipole Orientation through Curvature: Aromatic Foldamer Bent β-Sheets and Helix-Sheet-Helix Architectures.
• Authors of publication: Lamouroux, Arthur; Sebaoun, Laure; Wicher, Barbara; Kauffmann, Brice; Ferrand, Yann; Maurizot, Victor; Huc, Ivan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 26.58 ± 0.006 Å
• b: 31.783 ± 0.005 Å
• c: 39.824 ± 0.007 Å
• α: 90°
• β: 117.15 ± 0.003°
• γ: 90°
• Cell volume: 29936 ± 10 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1986
• Residual factor for significantly intense reflections: 0.1449
• Weighted residual factors for significantly intense reflections: 0.3639
• Weighted residual factors for all reflections included in the refinement: 0.3839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.94
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No