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Information card for entry 4516928
Preview
| Coordinates | 4516928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H19 N3 O5 S2 |
|---|---|
| Calculated formula | C17 H19 N3 O5 S2 |
| SMILES | S=C(Nc1ccc(N(=O)=O)cc1)Nc1ccc(cc1)C(=O)OC.S(=O)(C)C |
| Title of publication | Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide. |
| Authors of publication | Tarai, Arup; Baruah, Jubaraj B. |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 10 |
| Pages of publication | 6991 - 7001 |
| a | 8.9102 ± 0.0006 Å |
| b | 9.9426 ± 0.0007 Å |
| c | 11.7194 ± 0.0008 Å |
| α | 91.392 ± 0.004° |
| β | 104.2 ± 0.004° |
| γ | 106.984 ± 0.004° |
| Cell volume | 957.44 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0941 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239635 (current) | 2019-11-24 | cif/ Adding structures of 4516925, 4516926, 4516927, 4516928, 4516929 via cif-deposit CGI script. |
4516928.cif |
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Users of the data should acknowledge the original authors of the
structural data.