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Information card for entry 4126575
Preview
| Coordinates | 4126575.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C240 H248 Cl6 N48 O44 |
|---|---|
| Calculated formula | C240 H248 Cl6 N48 O44 |
| SMILES | C(=O)(Nc1cccc2c(cc(C(=O)Nc3cccc4c(cc(C(=O)Nc5nc(NC(=O)c6nc7nc(NC(=O)c8nc9nc(NC(=O)c%10nc%11c(c(c%10)OCC(C)C)cc%10c(cc(C(=O)Nc%12cc(c(Nc%13nc(Nc%14c(cc(NC(=O)Nc%15cc(c(Nc%16nc(Nc%17c(cc(NC(=O)c%18nc%19c(c(c%18)OCC(C)C)cc%18c(cc(C(=O)Nc%20nc%21nc(C(=O)Nc%22nc%23nc(C(=O)Nc%24nc(NC(=O)c%25nc%26c(c(c%25)OCC(C)C)cccc%26NC(=O)c%25nc%26c(c(c%25)OCC(C)C)cccc%26NC(=O)c%25nc%26c(c(c%25)OCC(C)C)cccc%26N(=O)=O)ccc%24)cc(c%23cc%22)OCC(C)C)cc(c%21cc%20)OCC(C)C)nc%18c%19C)OCC(C)C)cc%17C)C)c(cc%16N(=O)=O)N(=O)=O)c(c%15)C)C)cc%14C)C)c(cc%13N(=O)=O)N(=O)=O)c(c%12)C)C)nc%10c%11C)OCC(C)C)ccc9c(c8)OCC(C)C)ccc7c(c6)OCC(C)C)ccc5)nc34)OCC(C)C)nc12)OCC(C)C)c1nc2c(c(c1)OCC(C)C)cccc2N(=O)=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.OC.CO.OC |
| Title of publication | Controlling Dipole Orientation through Curvature: Aromatic Foldamer Bent β-Sheets and Helix-Sheet-Helix Architectures. |
| Authors of publication | Lamouroux, Arthur; Sebaoun, Laure; Wicher, Barbara; Kauffmann, Brice; Ferrand, Yann; Maurizot, Victor; Huc, Ivan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 26.58 ± 0.006 Å |
| b | 31.783 ± 0.005 Å |
| c | 39.824 ± 0.007 Å |
| α | 90° |
| β | 117.15 ± 0.003° |
| γ | 90° |
| Cell volume | 29936 ± 10 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1986 |
| Residual factor for significantly intense reflections | 0.1449 |
| Weighted residual factors for significantly intense reflections | 0.3639 |
| Weighted residual factors for all reflections included in the refinement | 0.3839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.94 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201892 (current) | 2017-10-11 | cif/ Adding structures of 4126575 via cif-deposit CGI script. |
4126575.cif |
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