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Information card for entry 1556416
Preview
| Coordinates | 1556416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H69 N3 O5 |
|---|---|
| Calculated formula | C49 H69 N3 O5 |
| SMILES | O(c1c(OCCCCCC)cc2c(c3c(c4nc5cc(C(=O)N(CC)CC)ccc5nc24)cc(OCCCCCC)c(OCCCCCC)c3)c1)CCCCCC |
| Title of publication | Competing forces in the self-assembly of amide-functionalized discotic mesogens |
| Authors of publication | Yoshida, Jun; Bozek, Kevin J. A.; Thompson, John R.; Williams, Vance E. |
| Journal of publication | Soft Matter |
| Year of publication | 2019 |
| a | 11.0971 ± 0.0002 Å |
| b | 12.3679 ± 0.0003 Å |
| c | 17.5421 ± 0.0003 Å |
| α | 108.547 ± 0.0018° |
| β | 98.9702 ± 0.0017° |
| γ | 95.1342 ± 0.0017° |
| Cell volume | 2229.65 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 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 | 0.0918 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1888 |
| Weighted residual factors for all reflections included in the refinement | 0.2062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556416.cif |
| 244881 | 2019-12-03 | cif/ Adding structures of 1556416 via cif-deposit CGI script. |
1556416.cif |
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Users of the data should acknowledge the original authors of the
structural data.