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Information card for entry 7233505
Preview
| Coordinates | 7233505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 N2 O2 |
|---|---|
| Calculated formula | C18 H16 N2 O2 |
| SMILES | O1N=C(c2ccccc2)/C(=C/c2ccc(N(C)C)cc2)C1=O |
| Title of publication | Synthesis of donor-acceptor molecules based on isoxazolones for investigation of their nonlinear optical properties |
| Authors of publication | Di Jiang; Zheng Xue; Yongjun Li; Huibiao Liu; Wensheng Yang |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2013 |
| Journal volume | 1 |
| Pages of publication | 5694 - 5700 |
| a | 21.092 ± 0.013 Å |
| b | 6.521 ± 0.003 Å |
| c | 12.149 ± 0.007 Å |
| α | 90° |
| β | 119.587 ± 0.008° |
| γ | 90° |
| Cell volume | 1453.1 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.1356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217775 (current) | 2019-08-28 | cif/ Adding structures of 7233505 via cif-deposit CGI script. |
7233505.cif |
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Users of the data should acknowledge the original authors of the
structural data.