Information card for entry 2312494

Structure parameters

• Formula: C23 H17 Cl2 N7
• Calculated formula: C23 H17 Cl2 N7
• SMILES: Clc1c(cccc1Cl)c1nnc(N)nc1N.N#Cc1ccccc1.N#Cc1ccccc1
• 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: 10.3096 ± 0.0008 Å
• b: 10.6257 ± 0.0006 Å
• c: 12.0489 ± 0.0011 Å
• α: 74.28 ± 0.006°
• β: 75.318 ± 0.007°
• γ: 67.161 ± 0.006°
• Cell volume: 1154.46 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No