Information card for entry 2312492

Structure parameters

• Formula: C17 H27 Cl2 N5 O2
• Calculated formula: C17 H27 Cl2 N5 O2
• SMILES: Clc1c(cccc1Cl)c1nnc(N)nc1N.OC(C)(C)C.OC(C)(C)C
• 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: 7.437 ± 0.003 Å
• b: 10.302 ± 0.003 Å
• c: 14.811 ± 0.003 Å
• α: 79.7 ± 0.02°
• β: 85.34 ± 0.03°
• γ: 88.71 ± 0.03°
• Cell volume: 1112.7 ± 0.6 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: 0.2764
• Residual factor for significantly intense reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.2699
• Weighted residual factors for all reflections included in the refinement: 0.353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No