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Information card for entry 1547368
Preview
| Coordinates | 1547368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H50 N4 O4.5 S2 |
|---|---|
| Calculated formula | C32 H50 N4 O4.5 S2 |
| 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 | 12.706 ± 0.003 Å |
| b | 13.689 ± 0.004 Å |
| c | 19.969 ± 0.004 Å |
| α | 90° |
| β | 107.12 ± 0.03° |
| γ | 90° |
| Cell volume | 3319.4 ± 1.5 Å3 |
| Cell temperature | 100 ± 0.4 K |
| Ambient diffraction temperature | 100 ± 0.4 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.1212 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201328 (current) | 2017-09-27 | cif/ Adding structures of 1547365, 1547366, 1547367, 1547368 via cif-deposit CGI script. |
1547368.cif |
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Users of the data should acknowledge the original authors of the
structural data.