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Information card for entry 7057614
Preview
| Coordinates | 7057614.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H11 Br F6 N P |
|---|---|
| Calculated formula | C4 H11 Br F6 N P |
| Title of publication | A high-temperature molecular ferroelastic phase transition and switchable dielectric response in the trimethylbromomethylammonium salt [C4H11NBr] [PF6] |
| Authors of publication | Chen, Xiao-Gang; Gao, Ji-Xing; Hua, Xiu-Ni; Liao, Wei-Qiang |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 18 |
| Pages of publication | 14909 |
| a | 6.7385 ± 0.0015 Å |
| b | 12.049 ± 0.002 Å |
| c | 13.301 ± 0.003 Å |
| α | 90° |
| β | 105.32 ± 0.03° |
| γ | 90° |
| Cell volume | 1041.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1415 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.2052 |
| Weighted residual factors for all reflections included in the refinement | 0.2422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7057614.cif |
| 230477 | 2019-11-17 | cif/ Updating files of 7057614 Original log message: Adding full bibliography for 7057614.cif. |
7057614.cif |
| 209375 | 2018-08-03 | cif/ Adding structures of 7057614 via cif-deposit CGI script. |
7057614.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.