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Information card for entry 4518369
Preview
| Coordinates | 4518369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H54 S6 |
|---|---|
| Calculated formula | C54 H54 S6 |
| Title of publication | Multidimensional Structure Conformation of Persulfurated Benzene for Highly Efficient Phosphorescence. |
| Authors of publication | Wu, Hongwei; Baryshnikov, Glib V.; Kuklin, Artem; Minaev, Boris F.; Wu, Bin; Gu, Long; Zhu, Liangliang; Ågren, Hans; Zhao, Yanli |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2020 |
| a | 20.5511 ± 0.0006 Å |
| b | 20.5511 ± 0.0006 Å |
| c | 9.9216 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3629 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0846 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260237 (current) | 2020-12-31 | cif/ Adding structures of 4518369 via cif-deposit CGI script. |
4518369.cif |
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