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Information card for entry 7240470
Preview
| Coordinates | 7240470.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H20 Cl N3 O3 |
|---|---|
| Calculated formula | C19 H20 Cl N3 O3 |
| SMILES | [Cl-].[nH]1c2ccccc2c2c1C1=[N+](CC2)C(=O)c2c(N1C)cccc2.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 | 7.03 ± 0.0013 Å |
| b | 22.083 ± 0.004 Å |
| c | 11.555 ± 0.002 Å |
| α | 90° |
| β | 97.563 ± 0.006° |
| γ | 90° |
| Cell volume | 1778.2 ± 0.6 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1794 |
| Residual factor for significantly intense reflections | 0.0785 |
| Weighted residual factors for significantly intense reflections | 0.1827 |
| Weighted residual factors for all reflections included in the refinement | 0.2275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71076 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. |
7240470.cif |
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Users of the data should acknowledge the original authors of the
structural data.