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Information card for entry 8105783
Preview
| Coordinates | 8105783.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 O S |
|---|---|
| Calculated formula | C16 H14 O S |
| SMILES | S1c2c(C(=O)c3cc(ccc13)C(C)C)cccc2 |
| Title of publication | Crystal structure of 2-isopropylthioxanthone, C16H14OS |
| Authors of publication | Liu, Jin-Qiang; Ji, Li; Wang, Weizhou |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 3 |
| Pages of publication | 573 - 574 |
| a | 8.1588 ± 0.0005 Å |
| b | 7.867 ± 0.0004 Å |
| c | 10.2161 ± 0.0005 Å |
| α | 90° |
| β | 90.52 ± 0.004° |
| γ | 90° |
| Cell volume | 655.7 ± 0.06 Å3 |
| Cell temperature | 290 K |
| Ambient diffraction temperature | 290 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277918 (current) | 2022-09-16 | cif/ Adding structures of 8105783 via cif-deposit CGI script. |
8105783.cif |
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Users of the data should acknowledge the original authors of the
structural data.