Information card for entry 2312489

Structure parameters

• Formula: C12 H13 Cl2 N5 O
• Calculated formula: C12 H13 Cl2 N5 O
• SMILES: Clc1c(cccc1Cl)c1nnc(N)nc1N.O=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: 7.1227 ± 0.0006 Å
• b: 10.6434 ± 0.001 Å
• c: 10.9101 ± 0.0013 Å
• α: 94.031 ± 0.009°
• β: 100.823 ± 0.009°
• γ: 107.105 ± 0.008°
• Cell volume: 769.47 ± 0.14 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: 0.0527
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No