Information card for entry 7131516

Structure parameters

• Formula: C224 H226 K2 N32 O40
• Calculated formula: C224 H78 K2 N32 O40
• SMILES: [K]12345[n]6c7cc(c8cccc(c68)NC(=[O][K]6([O]2C(=O)c2cc(c8cccc(c8[n]12)NC7=O)OCC(C)C)([O]=C(c1cc(c2cccc(c2n1)NC(=O)c1cc(c2cccc(c2n1)NC(=O)c1cc(c2cccc(c2n1)NC(=O)c1cc(c2cccc(c2n1)NC(=O)c1cc(c2cccc(c2n1)NC(=O)c1cc(c2cccc(c2n1)N(=O)=O)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C)Nc1cccc2c(cc(C(=O)Nc7cccc8c(cc(C(=O)[O]56)[n]4c78)OCC(C)C)[n]3c12)OCC(C)C)([OH2])[OH2])c1cc(c2cccc(c2n1)NC(=O)c1cc(c2cccc(c2n1)NC(=O)c1cc(c2cccc(c2n1)NC(=O)c1cc(c2cccc(c2n1)NC(=O)c1cc(c2cccc(c2n1)NC(=O)c1cc(c2cccc(c2n1)N(=O)=O)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C
• Title of publication: Coaxial assembly of helical aromatic foldamers by metal coordination.
• Authors of publication: Galan, Albano; Lulic, Kristijan; Wang, Jingqi; Wicher, Barbara; Huc, Ivan; Duhamel, Jean; Maurizot, Victor
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 35
• Pages of publication: 5253 - 5256
• a: 19.053 ± 0.004 Å
• b: 24.368 ± 0.004 Å
• c: 26.337 ± 0.005 Å
• α: 66.462 ± 0.012°
• β: 88.27 ± 0.02°
• γ: 80.27 ± 0.02°
• Cell volume: 11040 ± 4 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100 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: 0.1804
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2756
• Weighted residual factors for all reflections included in the refinement: 0.3316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No