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Information card for entry 2242294
Preview
| Coordinates | 2242294.cif |
|---|---|
| Structure factors | 2242294.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,6-Dibenzylpyrrolo[3,4-<i>f</i>]isoindole-1,3,5,7(2<i>H</i>,6<i>H</i>)-\ tetrathione |
|---|---|
| Formula | C24 H16 N2 S4 |
| Calculated formula | C24 H16 N2 S4 |
| SMILES | S=C1N(C(=S)c2c1cc1C(=S)N(C(=S)c1c2)Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Crystal structure of 2,6-dibenzylpyrrolo[3,4-<i>f</i>]isoindole-1,3,5,7(2<i>H</i>,6<i>H</i>)-tetrathione |
| Authors of publication | Im, Hansu; Park, Hyunjin; Kim, Tae Ho; Woo, Chang Hwa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| Pages of publication | 1379 - 1381 |
| a | 6.8571 ± 0.0004 Å |
| b | 4.7724 ± 0.0003 Å |
| c | 32.001 ± 0.0017 Å |
| α | 90° |
| β | 95.916 ± 0.004° |
| γ | 90° |
| Cell volume | 1041.65 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199968 (current) | 2017-08-26 | cif/ hkl/ Adding structures of 2242294 via cif-deposit CGI script. |
2242294.cif 2242294.hkl |
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Users of the data should acknowledge the original authors of the
structural data.