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Information card for entry 7248557
Preview
| Coordinates | 7248557.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 N2 O2 S2 |
|---|---|
| Calculated formula | C12 H14 N2 O2 S2 |
| SMILES | S=C(SCc1ccc(N(=O)=O)cc1)N1CCCC1 |
| Title of publication | Variable non-covalent interactions in the crystals of a series of 4-Y-benzyl pyrrolidine-1-carbodithioates: Y = Cl, Br, I, Me and NO2 |
| Authors of publication | Yeo, Chien Ing; Kwong, Huey Chong; Tan, Sang Loon; Tiekink, Edward R. T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 20 |
| Pages of publication | 2711 - 2722 |
| a | 13.9471 ± 0.0005 Å |
| b | 11.0713 ± 0.0003 Å |
| c | 8.2857 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1279.42 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292970 (current) | 2024-07-05 | cif/ Updating files of 7248556, 7248557, 7248558, 7248559, 7248560 Original log message: Adding full bibliography for 7248556--7248560.cif. |
7248557.cif |
| 291410 | 2024-04-30 | cif/ Adding structures of 7248556, 7248557, 7248558, 7248559, 7248560 via cif-deposit CGI script. |
7248557.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.