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Information card for entry 4003914
Preview
| Coordinates | 4003914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H16 N O4 Re |
|---|---|
| Calculated formula | C8 H16 N O4 Re |
| Title of publication | High-Temperature Switchable Nonlinear Optical and Dielectric Material Revealed by Molecular Modification |
| Authors of publication | Xie, Yongfa; Zheng, Jingjing; Zheng, Kuangqi; Liu, Qing; Duan, Jie; Chen, Wei; Shao, Shuke; Cai, Hu |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2021 |
| a | 23.4935 ± 0.001 Å |
| b | 23.4935 ± 0.001 Å |
| c | 10.6077 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5070.5 ± 0.5 Å3 |
| Cell temperature | 333 K |
| Ambient diffraction temperature | 333 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0868 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.1844 |
| Weighted residual factors for all reflections included in the refinement | 0.197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264488 (current) | 2021-04-24 | cif/ Adding structures of 4003914 via cif-deposit CGI script. |
4003914.cif |
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Users of the data should acknowledge the original authors of the
structural data.