Information card for entry 4507346

Structure parameters

• Formula: C12 H13 Cl2 N5 O2
• Calculated formula: C12 H13 Cl2 N5 O2
• SMILES: c1(c(cccc1c1c(N)nc(N)[nH+]n1)Cl)Cl.CCC(=O)[O-]
• Title of publication: Crystal Structures and Physicochemical Properties of Four New Lamotrigine Multicomponent Forms
• Authors of publication: Chadha, Renu; Saini, Anupam; Khullar, Sadhika; Jain, Dharamvir Singh; Mandal, Sanjay K.; Guru Row, T. N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 858
• a: 18.6293 ± 0.0004 Å
• b: 18.6293 ± 0.0004 Å
• c: 17.6086 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6111.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No