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Information card for entry 2244218
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| Coordinates | 2244218.cif |
|---|---|
| Structure factors | 2244218.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dibenzo[<i>c</i>,<i>e</i>]thiepine-5(7<i>H</i>)-thione |
|---|---|
| Formula | C14 H10 S2 |
| Calculated formula | C14 H10 S2 |
| SMILES | S=C1SCc2c(c3c1cccc3)cccc2 |
| Title of publication | Crystal structure of dibenzo[<i>c</i>,<i>e</i>]thiepine-5(7<i>H</i>)-thione |
| Authors of publication | Brown, Loren C.; Ghiassi, Kamran B.; Fulton, Ashley C.; Thum, Matthew |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 12 |
| a | 7.84 ± 0.07 Å |
| b | 16 ± 0.2 Å |
| c | 18.51 ± 0.12 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2322 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71076 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279232 (current) | 2022-11-11 | cif/ hkl/ Adding structures of 2244218 via cif-deposit CGI script. |
2244218.cif 2244218.hkl |
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Users of the data should acknowledge the original authors of the
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