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Information card for entry 7131015
Preview
| Coordinates | 7131015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H9 P S2 |
|---|---|
| Calculated formula | C17 H9 P S2 |
| SMILES | s1c2c(c3pc4c5c(sc4cc13)cccc5)cccc2 |
| Title of publication | Phosphaacene as a structural analogue of thienoacenes for organic semiconductors |
| Authors of publication | Matsuo, Kyohei; Okumura, Rina; Hayashi, Hironobu; Aratani, Naoki; Jinnai, Seihou; Ie, Yutaka; Saeki, Akinori; Yamada, Hiroko |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 14.6391 ± 0.0006 Å |
| b | 3.90201 ± 0.00015 Å |
| c | 23.5802 ± 0.001 Å |
| α | 90° |
| β | 99.7137 ± 0.0012° |
| γ | 90° |
| Cell volume | 1327.64 ± 0.09 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279443 (current) | 2022-11-22 | cif/ Adding structures of 7131015, 7131016 via cif-deposit CGI script. |
7131015.cif |
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Users of the data should acknowledge the original authors of the
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