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Information card for entry 4512031
Preview
| Coordinates | 4512031.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H26 N4 O4 S2 |
|---|---|
| Calculated formula | C16 H26 N4 O4 S2 |
| SMILES | c1(N)nc(cs1)C.C(=O)(O)CCCCCCC(=O)O.c1(N)nc(cs1)C |
| 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 | 5.28 ± 0.0002 Å |
| b | 22.5958 ± 0.0011 Å |
| c | 8.6882 ± 0.0004 Å |
| α | 90° |
| β | 97.883 ± 0.004° |
| γ | 90° |
| Cell volume | 1026.76 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1828 |
| Weighted residual factors for all reflections included in the refinement | 0.2056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.84 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179667 (current) | 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. |
4512031.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. |
4512031.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. |
4512031.cif |
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Users of the data should acknowledge the original authors of the
structural data.