Information card for entry 4105711

Structure parameters

• Formula: C498 H532 Cl34 N70 O87
• Calculated formula: C498 H532 Cl34 N70 O87
• SMILES: C(NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2N(=O)=O)c1nc(CNC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3N(=O)=O)cc(c1)OCCOc1cc(CNC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3N(=O)=O)nc(CNC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3N(=O)=O)c1.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.ClCCCl.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Relative Helix-Helix Conformations in Branched Aromatic Oligoamide Foldamers
• Authors of publication: Nicolas Delsuc; Stéphane Massip; Jean-Michel Léger; Brice Kauffmann; Ivan Huc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3165 - 3172
• a: 29.831 ± 0.003 Å
• b: 33.225 ± 0.004 Å
• c: 34.49 ± 0.004 Å
• α: 70.125 ± 0.01°
• β: 80.486 ± 0.009°
• γ: 63.721 ± 0.01°
• Cell volume: 28821 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.3196
• Residual factor for significantly intense reflections: 0.2117
• Weighted residual factors for significantly intense reflections: 0.5216
• Weighted residual factors for all reflections included in the refinement: 0.5839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No