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Information card for entry 1551344
Preview
| Coordinates | 1551344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C256 H246 N44 O46 |
|---|---|
| Calculated formula | C256 H246 N44 O46 |
| SMILES | C(=O)(NCc1cc(O)cc(n1)C(=O)Nc1c2nc(C(=O)Nc3cccc4c3nc(C(=O)Nc3cccc5c3nc(cc5OCC(C)C)C(=O)Nc3cccc5c3nc(C(=O)NCc3cc(cc(C(=O)Nc6cccc7c6nc(C(=O)Nc6cccc8c6nc(C(=O)Nc6cccc9c6nc(cc9OCC(C)C)C(=O)Nc6c9nc(C(=O)NNC(=O)c%10c(cc(C(=O)NNC(=O)c%11cc(c%12c(c(NC(=O)c%13cc(c%14cccc(NC(=O)c%15cc(c%16cccc(NC(=O)c%17cc(c%18c(c(NC(=O)c%19cc(cc(CNC(=O)c%20cc(OCC(C)C)c%21c(c(NC(=O)c%22cc(OCC(C)C)c%23cccc(NC(=O)c%24cc(c%25cccc(NC(=O)c%26cc(OCC(C)C)c%27c(c(NC(=O)c%28cc(cc(CNC(=O)C)n%28)O)ccc%27)n%26)c%25n%24)O)c%23n%22)ccc%21)n%20)n%19)O)ccc%18)n%17)OCC(C)C)c%16n%15)O)c%14n%13)OCC(C)C)ccc%12)n%11)OCC(C)C)c(OCC(C)C)c%10)OCC(C)C)cc(OCC(C)C)c9ccc6)cc8O)cc7OCC(C)C)n3)O)cc5OCC(C)C)cc4O)cc(OCC(C)C)c2ccc1)C |
| Title of publication | Designing cooperatively folded abiotic uni- and multimolecular helix bundles |
| Authors of publication | Soumen De; Bo Chi; Thierry Granier; Ting Qi; Victor Maurizot; Ivan Huc |
| Journal of publication | Nature Chemistry |
| Year of publication | 2018 |
| Journal volume | 10 |
| Pages of publication | 51 - 57 |
| a | 19.1113 ± 0.0013 Å |
| b | 28.614 ± 0.002 Å |
| c | 35.75 ± 0.003 Å |
| α | 71.488 ± 0.002° |
| β | 81.839 ± 0.002° |
| γ | 75.011 ± 0.002° |
| Cell volume | 17869 ± 2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1729 |
| Residual factor for significantly intense reflections | 0.1089 |
| Weighted residual factors for significantly intense reflections | 0.2468 |
| Weighted residual factors for all reflections included in the refinement | 0.2663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215841 (current) | 2019-06-11 | cif/ Adding structures of 1551344 via cif-deposit CGI script. |
1551344.cif |
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Users of the data should acknowledge the original authors of the
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