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Information card for entry 1559073
Preview
| Coordinates | 1559073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H2.5 O4 S8 |
|---|---|
| Calculated formula | C12 H2.5 O4 S8 |
| Title of publication | Crystal structure and metallization mechanism of the π-radical metal TED |
| Authors of publication | Kobayashi, Yuka; Hirata, Kazuto; Hood, Samantha; Yang, Hui; Walsh, Aron; Matsushita, Yoshitaka; Ishioka, Kunie |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 3.7464 ± 0.0002 Å |
| b | 11.8946 ± 0.0006 Å |
| c | 20.2094 ± 0.0011 Å |
| α | 90° |
| β | 93.506 ± 0.002° |
| γ | 90° |
| Cell volume | 898.88 ± 0.08 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256371 (current) | 2020-09-12 | cif/ Adding structures of 1559073 via cif-deposit CGI script. |
1559073.cif |
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Users of the data should acknowledge the original authors of the
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