Information card for entry 4029572

Structure parameters

• Formula: C97.45 H74 Cl2.6 N18 O24.5
• Calculated formula: C97.45 H74 Cl2.66 N18 O24.5
• SMILES: N(C(=O)c1cccc(n1)C(=O)Nc1cccc(NC(=O)c2cc(OCC(C)C)c3cc4c(c(C)c3n2)nc(cc4OCC(C)C)C(=O)OC(=O)c2cc(c3c(n2)c(c2c(c(cc(n2)C(=O)Nc2cccc(n2)C(=O)Nc2cccc(n2)C(=O)Nc2cccc(NC(=O)OC(C)(C)C)n2)OCC(C)C)c3)C)OCC(C)C)n1)c1cccc(NC(=O)OC(C)(C)C)n1.O.OC.OC.O.O.ClC(Cl)Cl.OC.OC.OC
• Title of publication: Expanding the registry of aromatic amide foldamers: folding, photochemistry and assembly using diaza-anthracene units.
• Authors of publication: Berni, Emanuela; Dolain, Christel; Kauffmann, Brice; Léger, Jean-Michel; Zhan, Chuanlang; Huc, Ivan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2687 - 2694
• a: 31.54 ± 0.006 Å
• b: 24.658 ± 0.005 Å
• c: 30.77 ± 0.006 Å
• α: 90°
• β: 115.59 ± 0.03°
• γ: 90°
• Cell volume: 21583 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.3417
• Residual factor for significantly intense reflections: 0.3295
• Weighted residual factors for significantly intense reflections: 0.6892
• Weighted residual factors for all reflections included in the refinement: 0.6937
• Goodness-of-fit parameter for all reflections included in the refinement: 2.141
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No