Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7240467
Preview
| Coordinates | 7240467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H20 Cl N3 O2 |
|---|---|
| Calculated formula | C20 H20 Cl N3 O2 |
| SMILES | [Cl-].[nH]1c2ccccc2c2c1C1=[N+](CC2)C(=O)c2c(N1C)cccc2.OC |
| 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 | 6.9435 ± 0.0003 Å |
| b | 21.8674 ± 0.0009 Å |
| c | 11.8018 ± 0.0005 Å |
| α | 90° |
| β | 99.86 ± 0.001° |
| γ | 90° |
| Cell volume | 1765.47 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0645 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
7240467.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.