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Information card for entry 2312495
Preview
| Coordinates | 2312495.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C11 H10 Cl2 N6 |
|---|---|
| Calculated formula | C11 H10 Cl2 N6 |
| SMILES | Clc1c(cccc1Cl)c1nnc(N)nc1N.N#CC |
| Title of publication | Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design. |
| Authors of publication | Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 3 |
| a | 7.9855 ± 0.0004 Å |
| b | 8.6004 ± 0.0005 Å |
| c | 10.9109 ± 0.0007 Å |
| α | 69.598 ± 0.006° |
| β | 82.227 ± 0.005° |
| γ | 82.015 ± 0.005° |
| Cell volume | 692.48 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0584 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1723 |
| Weighted residual factors for all reflections included in the refinement | 0.1758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291812 (current) | 2024-05-11 | cif/ Adding structures of 2312486, 2312487, 2312488, 2312489, 2312490, 2312491, 2312492, 2312493, 2312494, 2312495, 2312496, 2312497 via cif-deposit CGI script. |
2312495.cif |
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Users of the data should acknowledge the original authors of the
structural data.