Information card for entry 4021454

Structure parameters

• Formula: C154 H178 N20 O28
• Calculated formula: C154 H178 N20 O28
• SMILES: c1ccccc1NC(=O)c1cc(OCC(C)C)c2ccc3c(OCC(C)C)cc(nc3c2n1)C(=O)Nc1ccccc1NC(=O)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1NC(=O)c1cc(c2ccc3c(cc(C(=O)Nc4c(NC(=O)c5nc6c(ccc7c(OCC(C)C)cc(nc67)C(=O)Nc6c(NC(=O)c7nc8c(ccc9c(cc(C(=O)Nc%10ccccc%10)nc89)OCC(C)C)c(OCC(C)C)c7)cccc6)c(OCC(C)C)c5)cccc4)nc3c2n1)OCC(C)C)OCC(C)C.CO.CO.CO.CO.CO.CO.CO.CO
• Title of publication: Phenanthroline Dicarboxamide-Based Helical Foldamers: Stable Helical Structures in Methanol
• Authors of publication: Zhi-Qiang Hu; Hai-Yu Hu; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1131 - 1138
• a: 19.598 ± 0.004 Å
• b: 15.696 ± 0.003 Å
• c: 24.508 ± 0.005 Å
• α: 90°
• β: 100.17 ± 0.03°
• γ: 90°
• Cell volume: 7421 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.3212
• Residual factor for significantly intense reflections: 0.1859
• Weighted residual factors for significantly intense reflections: 0.4474
• Weighted residual factors for all reflections included in the refinement: 0.4905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No