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Information card for entry 1577319
Preview
| Coordinates | 1577319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H2 Cd N2 O2 |
|---|---|
| Calculated formula | C4 H2 Cd N2 O2 |
| Title of publication | Breaking the SHG-Stability Trade-off in UV Nonlinear Optical Materials by Polar-Layer-Dense-Locking |
| Authors of publication | Qian, Jiaqi; Wang, Yunjie; Ding, Jiafu; Su, Xin; Wu, Qi |
| Journal of publication | Chemical Science |
| Year of publication | 2026 |
| a | 6.9584 ± 0.0006 Å |
| b | 10.2697 ± 0.0009 Å |
| c | 6.828 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 487.93 ± 0.07 Å3 |
| Cell temperature | 304 K |
| Ambient diffraction temperature | 304 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0251 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0438 |
| Weighted residual factors for all reflections included in the refinement | 0.0451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.214 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 306130 (current) | 2026-05-29 | cif/ Adding structures of 1577319 via cif-deposit CGI script. |
1577319.cif |
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Users of the data should acknowledge the original authors of the
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