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Information card for entry 4124888
Preview
| Coordinates | 4124888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H71 N11 O9 Si |
|---|---|
| Calculated formula | C39 H71 N11 O9 Si |
| SMILES | C(C)(C)(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OCC[Si](C)(C)C)N=N#N.CC#N |
| Title of publication | Length-Dependent Formation of Transmembrane Pores by 310-Helical α-Aminoisobutyric Acid Foldamers. |
| Authors of publication | Jones, Jennifer E.; Diemer, Vincent; Adam, Catherine; Raftery, James; Ruscoe, Rebecca E.; Sengel, Jason T.; Wallace, Mark I.; Bader, Antoine; Cockroft, Scott L.; Clayden, Jonathan; Webb, Simon J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 2 |
| Pages of publication | 688 - 695 |
| a | 9.3622 ± 0.0003 Å |
| b | 16.3312 ± 0.0004 Å |
| c | 17.9089 ± 0.0006 Å |
| α | 88.577 ± 0.002° |
| β | 75.902 ± 0.002° |
| γ | 73.812 ± 0.002° |
| Cell volume | 2547.7 ± 0.14 Å3 |
| 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 | 0.1002 |
| Residual factor for significantly intense reflections | 0.0801 |
| Weighted residual factors for significantly intense reflections | 0.2198 |
| Weighted residual factors for all reflections included in the refinement | 0.2372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124888.cif |
| 175686 | 2016-02-04 | cif/ Adding structures of 4124887, 4124888, 4124889 via cif-deposit CGI script. |
4124888.cif |
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Users of the data should acknowledge the original authors of the
structural data.