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Information card for entry 8000468
Preview
| Coordinates | 8000468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H9 I S2 |
|---|---|
| Calculated formula | C18 H9 I S2 |
| SMILES | Ic1sc2c3c(sc2c1)cc1c(cc2ccccc2c1)c3 |
| Title of publication | Control of Molecular Orientation in Organic Semiconductors Using Weak Iodine‒Iodine Interactions |
| Authors of publication | Matsunaga, Amane; Ogawa, Yuta; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi |
| Journal of publication | The Journal of Physical Chemistry Letters |
| Year of publication | 2020 |
| Pages of publication | 111 - 116 |
| a | 5.9937 ± 0.001 Å |
| b | 31.533 ± 0.005 Å |
| c | 7.4479 ± 0.0009 Å |
| α | 90° |
| β | 91.034 ± 0.012° |
| γ | 90° |
| Cell volume | 1407.4 ± 0.4 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.1633 |
| Residual factor for significantly intense reflections | 0.1558 |
| Weighted residual factors for significantly intense reflections | 0.4193 |
| Weighted residual factors for all reflections included in the refinement | 0.4314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.844 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259877 (current) | 2020-12-15 | cif/ Adding structures of 8000468 via cif-deposit CGI script. |
8000468.cif |
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