Information card for entry 1542717

Structure parameters

• Formula: C699.6 H691.6 Br14 Cl64.8 N96 O101
• Calculated formula: C672 H652.6 Br14 N96 O101
• SMILES: Brc1ccc(NC(=O)c2nc3c(N(=O)=O)cccc3c(OCC(C)C)c2)c2nc(cc(OCC(C)C)c12)C(=O)Nc1ccc(Br)c2c(OCC(C)C)cc(nc12)C(=O)Nc1ccc(Br)c2c(OCC(C)C)cc(nc12)C(=O)Nc1ccc(Br)c2c(OCC(C)C)cc(nc12)C(=O)Nc1ccc(Br)c2c(OCC(C)C)cc(nc12)C(=O)Nc1ccc(Br)c2c(OCC(C)C)cc(nc12)C(=O)Nc1ccc(Br)c2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)Nc1cccc2c(OCC(C)C)cc(nc12)C(=O)OC(=O)c1nc2c(c(OCC(C)C)c1)cccc2NC(=O)c1nc2c(NC(=O)c3nc4c(NC(=O)c5nc6c(NC(=O)c7nc8c(NC(=O)c9nc%10c(NC(=O)c%11nc%12c(NC(=O)c%13nc%14c(NC(=O)c%15nc%16c(NC(=O)c%17nc%18c(NC(=O)c%19nc%20c(NC(=O)c%21nc%22c(NC(=O)c%23nc%24c(NC(=O)c%25nc%26c(NC(=O)c%27nc%28c(NC(=O)c%29nc%30c(NC(=O)c%31nc%32c(NC(=O)c%33nc%34c(NC(=O)c%35nc%36c(NC(=O)c%37nc%38c(NC(=O)c%39nc%40c(NC(=O)c%41nc%42c(NC(=O)c%43nc%44c(NC(=O)c%45nc%46c(N(=O)=O)cccc%46c(OCC(C)C)c%45)ccc(Br)c%44c(OCC(C)C)c%43)ccc(Br)c%42c(OCC(C)C)c%41)ccc(Br)c%40c(OCC(C)C)c%39)ccc(Br)c%38c(OCC(C)C)c%37)ccc(Br)c%36c(OCC(C)C)c%35)ccc(Br)c%34c(OCC(C)C)c%33)ccc(Br)c%32c(OCC(C)C)c%31)cccc%30c(OCC(C)C)c%29)cccc%28c(OCC(C)C)c%27)cccc%26c(OCC(C)C)c%25)cccc%24c(OCC(C)C)c%23)cccc%22c(OCC(C)C)c%21)cccc%20c(OCC(C)C)c%19)cccc%18c(OCC(C)C)c%17)cccc%16c(OCC(C)C)c%15)cccc%14c(OCC(C)C)c%13)cccc%12c(OCC(C)C)c%11)cccc%10c(OCC(C)C)c9)cccc8c(OCC(C)C)c7)cccc6c(OCC(C)C)c5)cccc4c(OCC(C)C)c3)cccc2c(OCC(C)C)c1
• 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: 59.25 ± 0.012 Å
• b: 37.63 ± 0.008 Å
• c: 38.83 ± 0.008 Å
• α: 90°
• β: 104.6 ± 0.03°
• γ: 90°
• Cell volume: 83779 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1376
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2543
• Weighted residual factors for all reflections included in the refinement: 0.2792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.855 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No