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Information card for entry 1554648
Preview
| Coordinates | 1554648.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H14 Br3 N3 O |
|---|---|
| Calculated formula | C4 H18 Br3 N3 O |
| Title of publication | Electronic structures and elastic properties of a family of metal-free perovskites |
| Authors of publication | Li, Kai; Dong, Li-Yuan; Xu, Hao-Xiang; Qin, Yan; Li, Zhi-Gang; Azeem, Muhammad; Li, Wei; Bu, Xian-He |
| Journal of publication | Materials Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 3 |
| Journal issue | 8 |
| Pages of publication | 1678 |
| a | 6.70475 ± 0.00016 Å |
| b | 13.3306 ± 0.0003 Å |
| c | 13.1204 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1172.68 ± 0.05 Å3 |
| Cell temperature | 167 ± 40 K |
| Ambient diffraction temperature | 167 ± 40 K |
| Number of distinct elements | 5 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P b c m |
| Hall space group symbol | -P 2c 2b |
| Residual factor for all reflections | 0.0241 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0636 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238023 (current) | 2019-11-24 | cif/ Adding structures of 1554648, 1554649 via cif-deposit CGI script. |
1554648.cif |
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Users of the data should acknowledge the original authors of the
structural data.