Information card for entry 1542716

Structure parameters

• Formula: C114 H105 Br7 Cl9 N16 O19
• Calculated formula: C112 H102 Br7 N16 O19
• SMILES: n1c(cc(c2c(ccc(c12)NC(=O)c1nc2c(c(c1)OCC(C)C)c(ccc2NC(=O)c1nc2c(c(c1)OCC(C)C)c(ccc2NC(=O)c1nc2c(c(c1)OCC(C)C)c(ccc2NC(=O)c1nc2c(c(c1)OCC(C)C)c(ccc2NC(=O)c1nc2c(c(c1)OCC(C)C)c(ccc2NC(=O)c1nc2c(c(c1)OCC(C)C)c(ccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2N(=O)=O)Br)Br)Br)Br)Br)Br)Br)OCC(C)C)C(=O)O
• Title of publication: Synthesis and Multibromination of Nanosized Helical Aromatic Amide Foldamers via Segment-Doubling Condensation.
• Authors of publication: Li, Xuesong; Qi, Ting; Srinivas, Kolupula; Massip, Stéphane; Maurizot, Victor; Huc, Ivan
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1044
• a: 19.423 ± 0.004 Å
• b: 23.548 ± 0.005 Å
• c: 30.226 ± 0.006 Å
• α: 90°
• β: 98.09 ± 0.03°
• γ: 90°
• Cell volume: 13687 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.183
• Residual factor for significantly intense reflections: 0.1486
• Weighted residual factors for significantly intense reflections: 0.3486
• Weighted residual factors for all reflections included in the refinement: 0.3609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No