Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224954
Preview
| Coordinates | 7224954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H18 N2 O2 |
|---|---|
| Calculated formula | C20 H18 N2 O2 |
| Title of publication | Molecular design on isoxazolone-based derivatives with large second-order harmonic generation effect and terahertz wave generation |
| Authors of publication | Zhang, Xinyuan; Jiang, Xingxing; Liu, Pengxiang; Li, Yin; Tu, Heng; Lin, Zheshuai; Xu, Degang; Zhang, Guochun; Wu, Yicheng; Yao, Jianquan |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 20 |
| Pages of publication | 3667 |
| a | 12.04 ± 0.003 Å |
| b | 6.7907 ± 0.0014 Å |
| c | 19.562 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1599.4 ± 0.6 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7224954.cif |
| 185239 | 2016-08-07 | cif/ Updating files of 7224953, 7224954, 7224955 Original log message: Adding full bibliography for 7224953--7224955.cif. |
7224954.cif |
| 182213 | 2016-04-20 | cif/ Adding structures of 7224953, 7224954, 7224955 via cif-deposit CGI script. |
7224954.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.