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Information card for entry 2243945
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| Coordinates | 2243945.cif |
|---|---|
| Structure factors | 2243945.hkl |
| Original IUCr paper | HTML |
| Common name | (<i>E</i>)-2-Benzyl-1,3-diphenylisothiouronium iodide |
|---|---|
| Chemical name | <i>N</i>-[(Benzylsulfanyl)(phenylamino)methylidene]anilinium iodide |
| Formula | C20 H19 I N2 S |
| Calculated formula | C20 H19 I N2 S |
| SMILES | [I-].c1(ccccc1)CSC(=[NH+]c1ccccc1)Nc1ccccc1 |
| Title of publication | Synthesis and crystal structure of (<i>E</i>)-2-benzyl-1,3-diphenylisothiouronium iodide |
| Authors of publication | Kang, Sungmin; Kim, Taek Hyeon; Kwak, Chee-Hun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| Pages of publication | 51 - 53 |
| a | 8.6382 ± 0.0003 Å |
| b | 9.8182 ± 0.0003 Å |
| c | 12.1922 ± 0.0004 Å |
| α | 77.2839 ± 0.0012° |
| β | 85.1708 ± 0.0011° |
| γ | 74.7224 ± 0.001° |
| Cell volume | 972.65 ± 0.06 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0271 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0612 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272815 (current) | 2022-02-06 | cif/ Updating files of 2243945 Original log message: Adding full bibliography for 2243945.cif. |
2243945.cif 2243945.hkl |
| 271435 | 2021-12-15 | cif/ hkl/ Adding structures of 2243945 via cif-deposit CGI script. |
2243945.cif 2243945.hkl |
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Users of the data should acknowledge the original authors of the
structural data.