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Information card for entry 1567473
Preview
| Coordinates | 1567473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H7 Br S |
|---|---|
| Calculated formula | C12 H7 Br S |
| SMILES | Brc1cc2c3ccccc3sc2cc1 |
| 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 | 3.9779 ± 0.0002 Å |
| b | 12.1736 ± 0.0004 Å |
| c | 20.4259 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 989.13 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0728 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
1567473.cif |
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Users of the data should acknowledge the original authors of the
structural data.