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Information card for entry 1570243
Preview
| Coordinates | 1570243.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H9 S2 |
|---|---|
| Calculated formula | C10 H9 S2 |
| Title of publication | Crystal-structure simulation of molecular semiconductors: brickwork-related crystal structures of methylthiolated <i>peri</i>-condensed polycyclic aromatic hydrocarbons. |
| Authors of publication | Bulgarevich, Kirill; Takimiya, Kazuo |
| Journal of publication | Materials horizons |
| Year of publication | 2023 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 5492 - 5499 |
| a | 6.4862 ± 0.0004 Å |
| b | 7.9267 ± 0.0007 Å |
| c | 8.8787 ± 0.0007 Å |
| α | 80.588 ± 0.007° |
| β | 72.781 ± 0.006° |
| γ | 82.059 ± 0.007° |
| Cell volume | 428.21 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0862 |
| Residual factor for significantly intense reflections | 0.0772 |
| Weighted residual factors for significantly intense reflections | 0.2116 |
| Weighted residual factors for all reflections included in the refinement | 0.2155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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 |
|---|---|---|---|
| 288914 (current) | 2024-01-06 | cif/ Updating files of 1570243, 1570244, 1570245, 1570246 Original log message: Adding full bibliography for 1570243--1570246.cif. |
1570243.cif |
| 287277 | 2023-11-05 | cif/ Adding structures of 1570243, 1570244, 1570245, 1570246 via cif-deposit CGI script. |
1570243.cif |
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Users of the data should acknowledge the original authors of the
structural data.