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Information card for entry 1567472
Preview
| Coordinates | 1567472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H8 S |
|---|---|
| Calculated formula | C12 H8 S |
| SMILES | s1c2c(c3c1cccc3)cccc2 |
| Title of publication | Deformation-induced phosphorescence shift in a 2D elastically flexible organic single crystal: Role of chalcogen-centered weak interactions |
| Authors of publication | Bhandary, Subhrajyoti; Van Deun, Rik; Kaczmarek, Anna Marta; Van Hecke, Kristof |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 8.7008 ± 0.0004 Å |
| b | 6.01 ± 0.0003 Å |
| c | 17.1614 ± 0.0009 Å |
| α | 90° |
| β | 93.687 ± 0.005° |
| γ | 90° |
| Cell volume | 895.54 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277246 (current) | 2022-08-16 | cif/ Adding structures of 1567472, 1567473, 1567474, 1567475 via cif-deposit CGI script. |
1567472.cif |
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Users of the data should acknowledge the original authors of the
structural data.