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Information card for entry 7209181
Preview
| Coordinates | 7209181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Lamotrigine hemipimelate tetrahydrofuran solvate |
|---|---|
| Chemical name | 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium - pimelate - tetrahydrofuran solvate (2:1:2) |
| Formula | C33 H42 Cl4 N10 O6 |
| Calculated formula | C33 H42 Cl4 N10 O6 |
| Title of publication | Isostructurality in three-component crystals achieved by the combination of persistent hydrogen bonding motifs and solvent inclusion |
| Authors of publication | Galcera, Judit; Friščić, Tomislav; Molins, Elies; Jones, William |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 1332 |
| a | 12.983 ± 0.0003 Å |
| b | 13.6706 ± 0.0003 Å |
| c | 13.8425 ± 0.0004 Å |
| α | 102.681 ± 0.001° |
| β | 115.756 ± 0.001° |
| γ | 106.841 ± 0.002° |
| Cell volume | 1940.4 ± 0.1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.2039 |
| Weighted residual factors for all reflections included in the refinement | 0.2172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209181.cif |
| 180422 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/91. |
7209181.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7209181.cif |
| 73611 | 2013-02-20 | cif/ Adding structures of 7209178, 7209179, 7209180, 7209181 via cif-deposit CGI script. |
7209181.cif |
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