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Information card for entry 4519425
Preview
| Coordinates | 4519425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H3 Na O5 |
|---|---|
| Calculated formula | C4 H3 Na O5 |
| Title of publication | Finding the First Squarates Nonlinear Optical Crystal NaHC4O4·H2O with Strong Second Harmonic Generation and Giant Birefringence |
| Authors of publication | Zhang, Xiaodong; Cao, Dongxu; Yang, Daqing; Wang, Ying; Wu, Kui; Lee, Ming-Hsien; Zhang, Bingbing |
| Journal of publication | ACS Materials Letters |
| Year of publication | 2022 |
| Pages of publication | 572 - 576 |
| a | 3.6294 ± 0.0006 Å |
| b | 8.1444 ± 0.0013 Å |
| c | 9.4044 ± 0.0016 Å |
| α | 90° |
| β | 97.981 ± 0.006° |
| γ | 90° |
| Cell volume | 275.29 ± 0.08 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0216 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections included in the refinement | 0.0557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.