Information card for entry 2312487

Structure parameters

• Formula: C11 H13 Cl2 N5 O
• Calculated formula: C11 H13 Cl2 N5 O
• SMILES: Clc1c(cccc1Cl)c1nnc(N)nc1N.OCC
• 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: 7.6894 ± 0.0003 Å
• b: 11.3816 ± 0.0004 Å
• c: 15.9147 ± 0.0005 Å
• α: 90°
• β: 92.71 ± 0.003°
• γ: 90°
• Cell volume: 1391.26 ± 0.09 ų
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No