Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020638
Preview
| Coordinates | 2020638.cif |
|---|---|
| Structure factors | 2020638.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate |
|---|---|
| Formula | C23 H17 Cl2 N5 O4 S2 |
| Calculated formula | C23 H17 Cl2 N5 O4 S2 |
| SMILES | S(c1ccccc1C(=O)O)Sc1ccccc1C(=O)[O-].Clc1c(c2n[nH+]c(N)nc2N)cccc1Cl |
| Title of publication | Hydrogen-bonding synthons in lamotrigine salts: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate in its monohydrate and anhydrous forms |
| Authors of publication | Freire, Eleonora; Polla, Griselda; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 910 - 916 |
| a | 8.5368 ± 0.0004 Å |
| b | 12.31 ± 0.0008 Å |
| c | 12.9348 ± 0.0008 Å |
| α | 64.689 ± 0.006° |
| β | 86.474 ± 0.005° |
| γ | 77.23 ± 0.005° |
| Cell volume | 1197.57 ± 0.14 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188938 (current) | 2016-12-06 | cif/ Updating files of 2020637, 2020638 Original log message: Adding full bibliography for 2020637--2020638.cif. |
2020638.cif 2020638.hkl |
| 187525 | 2016-10-25 | cif/ hkl/ Adding structures of 2020637, 2020638 via cif-deposit CGI script. |
2020638.cif 2020638.hkl |
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.