Information card for entry 4126572

Structure parameters

• Formula: C252 H247 Cl4 N52 O42
• Calculated formula: C252 Cl4 N52 O42
• 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%13c(N(=O)=O)cc(N(=O)=O)c(Nc%14c(cc(NC(=O)c%15nc(ccc%15)c%15nnc(cc%15)c%15nc(C(=O)Nc%16cc(c(Nc%17c(N(=O)=O)cc(N(=O)=O)c(Nc%18c(cc(NC(=O)c%19nc%20c(c(c%19)OCC(C)C)cc%19c(cc(C(=O)Nc%21nc%22nc(C(=O)Nc%23nc%24nc(C(=O)Nc%25nc(NC(=O)c%26nc%27c(c(c%26)OCC(C)C)cccc%27NC(=O)c%26nc%27c(c(c%26)OCC(C)C)cccc%27NC(=O)c%26nc%27c(c(c%26)OCC(C)C)cccc%27N(=O)=O)ccc%25)cc(c%24cc%23)OCC(C)C)cc(c%22cc%21)OCC(C)C)nc%19c%20C)OCC(C)C)cc%18C)C)n%17)c(c%16)C)C)ccc%15)cc%14C)C)n%13)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.C(Cl)Cl
• 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: 22.929 ± 0.004 Å
• b: 24.789 ± 0.009 Å
• c: 30.006 ± 0.009 Å
• α: 78.56 ± 0.03°
• β: 70.79 ± 0.02°
• γ: 73.22 ± 0.03°
• Cell volume: 15319 ± 8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3159
• Residual factor for significantly intense reflections: 0.2307
• Weighted residual factors for significantly intense reflections: 0.5007
• Weighted residual factors for all reflections included in the refinement: 0.5706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No