Information card for entry 4021455

Structure parameters

• Formula: C63 H68 N9 O9.25
• Calculated formula: C63.25 H67 N9 O9.25
• SMILES: O=C(Nc1c(N)cccc1)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1NC(=O)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1.OC.OC
• 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: 14.224 ± 0.003 Å
• b: 15.299 ± 0.004 Å
• c: 17.295 ± 0.004 Å
• α: 97.973 ± 0.004°
• β: 104.545 ± 0.004°
• γ: 117.658 ± 0.004°
• Cell volume: 3080.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2184
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2372
• Weighted residual factors for all reflections included in the refinement: 0.315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No