Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7240466
Preview
| Coordinates | 7240466.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H22 Cl N3 O4 |
|---|---|
| Calculated formula | C19 H22 Cl N3 O4 |
| SMILES | [Cl-].O=C1N2CCc3c4ccccc4[nH]c3C2=[N+](c2c1cccc2)C.O.O.O |
| Title of publication | Synthesis, Structural Characterization, Physicochemical Properties and Transformations of Dehydroevodiamine and Its Hydrochloride Salts |
| Authors of publication | Zhang, Guoshun; shang, xiaoqing; han, wei; zhang, lifeng; ren, guolian; Zhang, Shuqiu |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 7.1708 ± 0.0002 Å |
| b | 17.5834 ± 0.0006 Å |
| c | 14.7293 ± 0.0005 Å |
| α | 90° |
| β | 98.972 ± 0.001° |
| γ | 90° |
| Cell volume | 1834.45 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251829 (current) | 2020-05-07 | cif/ Adding structures of 7240466, 7240467, 7240468, 7240469, 7240470 via cif-deposit CGI script. |
7240466.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.