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Information card for entry 7248558
Preview
| Coordinates | 7248558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 I N S2 |
|---|---|
| Calculated formula | C12 H14 I N S2 |
| SMILES | Ic1ccc(CSC(=S)N2CCCC2)cc1 |
| 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 | 12.0797 ± 0.0002 Å |
| b | 9.725 ± 0.0001 Å |
| c | 12.7025 ± 0.0002 Å |
| α | 90° |
| β | 117.262 ± 0.002° |
| γ | 90° |
| Cell volume | 1326.47 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0216 |
| Residual factor for significantly intense reflections | 0.0207 |
| Weighted residual factors for significantly intense reflections | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.0548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
7248558.cif |
| 291410 | 2024-04-30 | cif/ Adding structures of 7248556, 7248557, 7248558, 7248559, 7248560 via cif-deposit CGI script. |
7248558.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.