Information card for entry 7240008

Structure parameters

• Formula: C17 H16 Cl2 N6 O2
• Calculated formula: C17 H16 Cl2 N6 O2
• SMILES: Clc1c(c2nnc(nc2N)N)cccc1Cl.O=C1NC(=O)[C@H]2[C@@H]1CC=CC2
• Title of publication: A New 1:1 Cocrystal of Lamotrigine and 1,2,3,6-4hydrophthalimide:Discovery,Characterization, and Construction of Ternary Phase Diagrams
• Authors of publication: Kuang, Wenjie; Ji, Shaochang; Wei , Yufeng; Zhang, Jinyan; Lan, Ping
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 17.1497 ± 0.0014 Å
• b: 7.3395 ± 0.0006 Å
• c: 15.4954 ± 0.0012 Å
• α: 90°
• β: 109.941 ± 0.002°
• γ: 90°
• Cell volume: 1833.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No