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Information card for entry 1547366
Preview
| Coordinates | 1547366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H48 N4 O4 S2 |
|---|---|
| Calculated formula | C31 H48 N4 O4 S2 |
| SMILES | S(=O)(=O)([O-])CNC(=O)Nc1c(c2sc3c(n2)cccc3)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Towards quantifying the role of hydrogen bonding within amphiphile self-association and resultant aggregate formation |
| Authors of publication | White, L. J.; Wells, N. J.; Blackholly, L. R.; Shepherd, H. J.; Wilson, B.; Bustone, G. P.; Runacres, T. J.; Hiscock, J. R. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 13.8269 ± 0.0016 Å |
| b | 14.5451 ± 0.0015 Å |
| c | 16.5512 ± 0.0016 Å |
| α | 90° |
| β | 103.927 ± 0.011° |
| γ | 90° |
| Cell volume | 3230.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 0.13 K |
| Ambient diffraction temperature | 100 ± 0.13 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547366.cif |
| 201328 | 2017-09-27 | cif/ Adding structures of 1547365, 1547366, 1547367, 1547368 via cif-deposit CGI script. |
1547366.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.