Information card for entry 2312491

Structure parameters

• Formula: C13 H17 Cl2 N5 O
• Calculated formula: C13 H17 Cl2 N5 O
• 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: 10.8596 ± 0.0009 Å
• b: 11.4487 ± 0.0013 Å
• c: 15.5823 ± 0.0014 Å
• α: 98.562 ± 0.008°
• β: 101.242 ± 0.007°
• γ: 115.425 ± 0.01°
• Cell volume: 1655.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No