Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003916
Preview
| Coordinates | 4003916.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 | 23.5948 ± 0.0005 Å |
| b | 23.5948 ± 0.0005 Å |
| c | 10.6826 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5150.4 ± 0.2 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0983 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.205 |
| Weighted residual factors for all reflections included in the refinement | 0.2213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264490 (current) | 2021-04-24 | cif/ Adding structures of 4003916 via cif-deposit CGI script. |
4003916.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.