Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7233506
Preview
| Coordinates | 7233506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H22 N2 O2 |
|---|---|
| Calculated formula | C26 H22 N2 O2 |
| SMILES | c1(/C=C/c2ccc(N(C)C)cc2)ccc(cc1)/C=C1/C(=NOC1=O)c1ccccc1 |
| 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 | 5.844 ± 0.004 Å |
| b | 7.72 ± 0.005 Å |
| c | 44.76 ± 0.03 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2019 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0851 |
| Weighted residual factors for significantly intense reflections | 0.1588 |
| Weighted residual factors for all reflections included in the refinement | 0.1635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.206 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217776 (current) | 2019-08-28 | cif/ Adding structures of 7233506 via cif-deposit CGI script. |
7233506.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.