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Information card for entry 7240008
Preview
| Coordinates | 7240008.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H16 Cl2 N6 O2 |
|---|---|
| Calculated formula | C17 H16 Cl2 N6 O2 |
| SMILES | Clc1c(c2nnc(nc2N)N)cccc1Cl.O=C1NC(=O)[C@H]2[C@@H]1CC=CC2 |
| Title of publication | A New 1:1 Cocrystal of Lamotrigine and 1,2,3,6-4hydrophthalimide:Discovery,Characterization, and Construction of Ternary Phase Diagrams |
| Authors of publication | Kuang, Wenjie; Ji, Shaochang; Wei , Yufeng; Zhang, Jinyan; Lan, Ping |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 17.1497 ± 0.0014 Å |
| b | 7.3395 ± 0.0006 Å |
| c | 15.4954 ± 0.0012 Å |
| α | 90° |
| β | 109.941 ± 0.002° |
| γ | 90° |
| Cell volume | 1833.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0833 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248635 (current) | 2020-03-03 | cif/ Adding structures of 7240008 via cif-deposit CGI script. |
7240008.cif |
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