Information card for entry 2312486

Structure parameters

• Formula: C9 H9 Cl2 N5 O
• Calculated formula: C9 H9 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: 9.3283 ± 0.0003 Å
• b: 9.8379 ± 0.0003 Å
• c: 12.9148 ± 0.0003 Å
• α: 90°
• β: 101.405 ± 0.003°
• γ: 90°
• Cell volume: 1161.8 ± 0.06 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: 0.0576
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No