Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241183
Preview
| Coordinates | 7241183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | C18H15NO3S |
|---|---|
| Formula | C18 H15 N O3 S |
| Calculated formula | C18 H15 N O3 S |
| SMILES | S(c1ccc(/C=C2\C(=O)ON=C2c2ccc(OC)cc2)cc1)C |
| Title of publication | Rational Structure Design of Isoxazolone-based Crystals with Large Second-Order Optical Nonlinearity |
| Authors of publication | Gao, Mingxiao; Zhang, Xinyuan; Guo, Yangwu; Yao, Jiyong; Zhang, Guochun; Hu, Zhanggui; Wu, Yicheng |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 11.8019 ± 0.0001 Å |
| b | 5.804 Å |
| c | 22.3747 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1532.63 ± 0.019 Å3 |
| Cell temperature | 297 ± 0.3 K |
| Ambient diffraction temperature | 297 ± 0.3 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 | 0.0287 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255910 (current) | 2020-09-05 | cif/ Adding structures of 7241183, 7241184 via cif-deposit CGI script. |
7241183.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.