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Information card for entry 4003661
Preview
| Coordinates | 4003661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H21 Bi Cl6 F3 N3 |
|---|---|
| Calculated formula | C6 H21 Bi Cl6 F3 N3 |
| Title of publication | Fluorine Substitution in Ethylamine Triggers Second Harmonic Generation in Noncentrosymmetric Crystalline [NH3CH2CH2F]3BiCl6 |
| Authors of publication | Chu, Lu-Lu; Zhang, Tie; Gao, Ya-Fang; Zhang, Wan-Ying; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2020 |
| a | 11.962 ± 0.0008 Å |
| b | 20.4349 ± 0.0015 Å |
| c | 8.0383 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1964.9 ± 0.2 Å3 |
| Cell temperature | 383 ± 2 K |
| Ambient diffraction temperature | 383 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 34 |
| Hermann-Mauguin space group symbol | P n n 2 |
| Hall space group symbol | P 2 -2n |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255323 (current) | 2020-08-15 | cif/ Adding structures of 4003661 via cif-deposit CGI script. |
4003661.cif |
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