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Information card for entry 1549175
Preview
| Coordinates | 1549175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H8 S3 |
|---|---|
| Calculated formula | C12 H8 S3 |
| Title of publication | Polymorphism of terthiophene with surface confinement |
| Authors of publication | Resel, Roland; Jones, Andrew O. F.; Schweicher, Guillaume; Fischer, Roland; Demitri, Nicola; Geerts, Yves Henri |
| Journal of publication | IUCrJ |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 3 |
| a | 43.822 ± 0.009 Å |
| b | 5.689 ± 0.001 Å |
| c | 48.331 ± 0.01 Å |
| α | 90° |
| β | 106.79 ± 0.03° |
| γ | 90° |
| Cell volume | 11535 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0908 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1687 |
| Weighted residual factors for all reflections included in the refinement | 0.1909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207192 (current) | 2018-03-30 | cif/ Adding structures of 1549175 via cif-deposit CGI script. |
1549175.cif |
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Users of the data should acknowledge the original authors of the
structural data.