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Information card for entry 4131892
Preview
| Coordinates | 4131892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H11 Br3 Cd Cl N |
|---|---|
| Calculated formula | C3.9984 H10.9956 Br3 Cd Cl0.9996 N0.9996 |
| Title of publication | Competitive Halogen Bond in the Molecular Ferroelectric with Large Piezoelectric Response. |
| Authors of publication | Liao, Wei-Qiang; Tang, Yuan-Yuan; Li, Peng-Fei; You, Yu-Meng; Xiong, Ren-Gen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 11 |
| Pages of publication | 3975 - 3980 |
| a | 9.59 ± 0.0004 Å |
| b | 9.59 ± 0.0004 Å |
| c | 7.0146 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 558.69 ± 0.05 Å3 |
| Cell temperature | 373 ± 2 K |
| Ambient diffraction temperature | 373 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 194 |
| Hermann-Mauguin space group symbol | P 63/m m c |
| Hall space group symbol | -P 6c 2c |
| Residual factor for all reflections | 0.0735 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1936 |
| Weighted residual factors for all reflections included in the refinement | 0.2059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.204 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241983 (current) | 2019-11-25 | cif/ Adding structures of 4131892 via cif-deposit CGI script. |
4131892.cif |
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