Information card for entry 4104572

Structure parameters

• Formula: C87 H86 Cl2 N14 O25
• Calculated formula: C87 H86 Cl1.9 N14 O24.93
• SMILES: O=C(Nc1cccc2c1nc(cc2OCC(C)C)C(=O)OC)c1nc2c(c(OCC(C)C)c1)cccc2NC(=O)c1nc2c(NC(=O)c3nc4c(cccc4c(OCC(C)C)c3)NC(=O)c3nc(ccc3)CNC(=O)c3nc(CNC(=O)c4nc(CNC(=O)OC(C)(C)C)ccc4)ccc3)cccc2c(OCC(C)C)c1.OC.C(Cl)Cl.OC.O.OC.O.O.O.O.O.O.O
• Title of publication: Nanosized Hybrid Oligoamide Foldamers: Aromatic Templates for the Folding of Multiple Aliphatic Units
• Authors of publication: David Sánchez-García; Brice Kauffmann; Takahiro Kawanami; Hirotaka Ihara; Makoto Takafuji; Marie-Hélène Delville; Ivan Huc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8642 - 8648
• a: 19.16 ± 0.004 Å
• b: 35.098 ± 0.007 Å
• c: 14.954 ± 0.003 Å
• α: 90°
• β: 108.7 ± 0.03°
• γ: 90°
• Cell volume: 9525 ± 4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1583
• Residual factor for significantly intense reflections: 0.1498
• Weighted residual factors for significantly intense reflections: 0.4315
• Weighted residual factors for all reflections included in the refinement: 0.4463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No