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Information card for entry 8106911
Preview
| Coordinates | 8106911.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 O2 S2 |
|---|---|
| Calculated formula | C13 H14 O2 S2 |
| Title of publication | Crystal structure of 2-(bis(methylthio)methylene)-1-phenylbutane-1,3-dione, C13H14O2S2 |
| Authors of publication | Mabkhot, Yahia N.; Barakat, Assem; Al-Showiman, Salim S.; Soliman, Saied M.; Frey, Wolfgang; Ghabbour, Hazem A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 473 - 474 |
| a | 8.097 ± 0.0009 Å |
| b | 8.8152 ± 0.001 Å |
| c | 9.8217 ± 0.001 Å |
| α | 76.269 ± 0.005° |
| β | 69.539 ± 0.004° |
| γ | 82.065 ± 0.005° |
| Cell volume | 636.87 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0291 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281803 (current) | 2023-03-10 | cif/ Adding structures of 8106911 via cif-deposit CGI script. |
8106911.cif |
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Users of the data should acknowledge the original authors of the
structural data.