Information card for entry 4126573

Structure parameters

• Formula: C92 H94 Cl6 N16 O16
• Calculated formula: C92 H94 Cl6 N16 O16
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2c3nc(C(=O)Nc4cc(c(Nc5c(N(=O)=O)cc(N(=O)=O)c(Nc6c(cc(NC(=O)c7nc8c(cc9c(nc(cc9OCC(C)C)C(=O)Nc9cc(c(Nc%10cc(Nc%11c(cc(NC(=O)c%12nc(c(c(OCC(C)C)c%12)c2)c3C)cc%11C)C)c(N(=O)=O)cc%10N(=O)=O)c(c9)C)C)c8C)c(OCC(C)C)c7)cc6C)C)c5)c(c4)C)C)c1)CC(C)C
• 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: 14.5984 ± 0.0005 Å
• b: 16.9665 ± 0.0006 Å
• c: 24.2101 ± 0.0017 Å
• α: 94.169 ± 0.007°
• β: 106.752 ± 0.007°
• γ: 103.726 ± 0.007°
• Cell volume: 5513.5 ± 0.6 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: 0.1241
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2429
• Weighted residual factors for all reflections included in the refinement: 0.2708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No