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Information card for entry 7054531
Preview
| Coordinates | 7054531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H28 N2 O S |
|---|---|
| Calculated formula | C16 H28 N2 O S |
| SMILES | s1c(NC(=O)CCCCCCCCCCCC)ncc1 |
| Title of publication | Odd–even effect in a thiazole based organogelator: understanding the interplay of non-covalent interactions on property and applications |
| Authors of publication | Yadav, Priyanka; Ballabh, Amar |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 1 |
| Pages of publication | 721 |
| a | 20.6963 ± 0.0008 Å |
| b | 4.89894 ± 0.00019 Å |
| c | 16.9658 ± 0.0007 Å |
| α | 90° |
| β | 97.371 ± 0.004° |
| γ | 90° |
| Cell volume | 1705.95 ± 0.12 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.0541 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054531.cif |
| 180099 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45. |
7054531.cif |
| 131115 | 2015-02-04 | cif/ Updating files of 7054531, 7054532, 7054533, 7054534 Original log message: Adding full bibliography for 7054531--7054534.cif. |
7054531.cif |
| 126245 | 2014-11-05 | cif/ Adding structures of 7054531, 7054532, 7054533, 7054534 via cif-deposit CGI script. |
7054531.cif |
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Users of the data should acknowledge the original authors of the
structural data.