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Information card for entry 7248610
Preview
| Coordinates | 7248610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H15 Cl N4 O4 |
|---|---|
| Calculated formula | C9 H15 Cl N4 O4 |
| SMILES | Cl(=O)(=O)(=O)[O-].[NH+]1(CCN([C@@H](C)C1)CC#N)CC#N |
| Title of publication | A homochiral polar molecular piezoelectric material with phase transition and high piezoelectricity precisely designed by cyanomethyl group substitution |
| Authors of publication | Yang, Shu-Jing; Bai, Yong-Ju; Qi, Jun-Chao; Huang, Xiao-Yun; Shen, Xin; Lu, Yan-Zi; Xia, Zhang-Tian; Lv, Hui-Peng; Liao, Wei-Qiang |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 22 |
| Pages of publication | 2883 - 2890 |
| a | 13.9407 ± 0.0007 Å |
| b | 7.4715 ± 0.0004 Å |
| c | 18.8287 ± 0.0009 Å |
| α | 90° |
| β | 106.62 ± 0.005° |
| γ | 90° |
| Cell volume | 1879.23 ± 0.17 Å3 |
| Cell temperature | 172.98 ± 0.1 K |
| Ambient diffraction temperature | 172.98 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292941 (current) | 2024-07-05 | cif/ Updating files of 7248609, 7248610, 7248611 Original log message: Adding full bibliography for 7248609--7248611.cif. |
7248610.cif |
| 291863 | 2024-05-16 | cif/ Adding structures of 7248609, 7248610, 7248611 via cif-deposit CGI script. |
7248610.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.