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Information card for entry 1564714
Preview
| Coordinates | 1564714.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | B4 Ba4 Ca F2 O10 |
|---|---|
| Calculated formula | B4 Ba4 Ca F2 O10 |
| Title of publication | Ba4Ca(B2O5)2F2: π-Conjugation of B2O5 in the Planar Pentagonal Layer Achieving Large Second Harmonic Generation of Pyro-borate |
| Authors of publication | Li, Shuaishuai; Liu, Xiaomeng; Wu, Hongping; Song, Zhongfu; Yu, Hongwei; Lin, Zheshuai; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 8.3888 ± 0.0005 Å |
| b | 8.8692 ± 0.0006 Å |
| c | 8.5608 ± 0.0006 Å |
| α | 90° |
| β | 106.684 ± 0.002° |
| γ | 90° |
| Cell volume | 610.13 ± 0.07 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 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 | 0.0296 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269265 (current) | 2021-09-24 | cif/ Adding structures of 1564714 via cif-deposit CGI script. |
1564714.cif |
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