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Information card for entry 4512034
Preview
| Coordinates | 4512034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H24 N4 O8 S2 |
|---|---|
| Calculated formula | C16 H24 N4 O8 S2 |
| SMILES | c1(N)sc(C)c[nH+]1.C(=O)([O-])CCC(=O)[O-].C(C(=O)O)CC(=O)O.Cc1c[nH+]c(N)s1 |
| Title of publication | Combinatorial Library Approach to Realize 2-Aminothiazole-Based Two-Component Hydrogelator: A Structure–Property Correlation |
| Authors of publication | Yadav, Priyanka; Dutta, Pradip Kr.; Ballabh, Amar |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 5966 |
| a | 20.921 ± 0.006 Å |
| b | 9.511 ± 0.003 Å |
| c | 10.886 ± 0.003 Å |
| α | 90° |
| β | 103.274 ± 0.004° |
| γ | 90° |
| Cell volume | 2108.2 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1581 |
| Weighted residual factors for all reflections included in the refinement | 0.1652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.284 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512034.cif |
| 179667 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20. |
4512034.cif |
| 126851 | 2014-11-11 | cif/ Updating files of 4512027, 4512028, 4512029, 4512030, 4512031, 4512032, 4512033, 4512034, 4512035, 4512036, 4512037 Original log message: Adding full bibliography for 4512027--4512037.cif. |
4512034.cif |
| 124399 | 2014-09-30 | cif/ Adding structures of 4512027, 4512028, 4512029, 4512030, 4512031, 4512032, 4512033, 4512034, 4512035, 4512036, 4512037 via cif-deposit CGI script. |
4512034.cif |
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Users of the data should acknowledge the original authors of the
structural data.